1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane

C98H104BBr3Cl3N9O7S4 — CID 157299683

IUPAC1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane
SMILESC1CCOC1.CB=S.Cc1ccc(SC2(C(=O)N3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(SC2(CN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(SC2(CN3CCOCC3)CCN(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C31H29BrClN3O3S.C31H31BrClN3O2S.C31H33BrClN3OS.C4H8O.CH3BS/c1-20-2-9-24(10-3-20)40-31(30(38)35-12-14-39-15-13-35)17-28(37)36(19-21-4-6-22(32)7-5-21)29(31)26-18-34-27-16-23(33)8-11-25(26)27;1-21-2-9-25(10-3-21)39-31(20-35-12-14-38-15-13-35)17-29(37)36(19-22-4-6-23(32)7-5-22)30(31)27-18-34-28-16-24(33)8-11-26(27)28;1-22-2-9-26(10-3-22)38-31(21-35-14-16-37-17-15-35)12-13-36(20-23-4-6-24(32)7-5-23)30(31)28-19-34-29-18-25(33)8-11-27(28)29;1-2-4-5-3-1;1-2-3/h2-11,16,18,29,34H,12-15,17,19H2,1H3;2-11,16,18,30,34H,12-15,17,19-20H2,1H3;2-11,18-19,30,34H,12-17,20-21H2,1H3;1-4H2;1H3
InChIKeyBBTHXKICPDJODG-UHFFFAOYSA-N
MW2005.12 g/mol
LogP23.34
Rot. Bonds20

About 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane

1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane (PubChem CID 157299683) has the molecular formula C98H104BBr3Cl3N9O7S4 and a molecular weight of 2005.12 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane
PubChem CID157299683
Molecular FormulaC98H104BBr3Cl3N9O7S4
Molecular Weight2005.12 g/mol
Exact Mass1999.37
IUPAC Name1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane
SMILESC1CCOC1.CB=S.Cc1ccc(SC2(C(=O)N3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(SC2(CN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(SC2(CN3CCOCC3)CCN(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C31H29BrClN3O3S.C31H31BrClN3O2S.C31H33BrClN3OS.C4H8O.CH3BS/c1-20-2-9-24(10-3-20)40-31(30(38)35-12-14-39-15-13-35)17-28(37)36(19-21-4-6-22(32)7-5-21)29(31)26-18-34-27-16-23(33)8-11-25(26)27;1-21-2-9-25(10-3-21)39-31(20-35-12-14-38-15-13-35)17-29(37)36(19-22-4-6-23(32)7-5-22)30(31)27-18-34-28-16-24(33)8-11-26(27)28;1-22-2-9-26(10-3-22)38-31(21-35-14-16-37-17-15-35)12-13-36(20-23-4-6-24(32)7-5-23)30(31)28-19-34-29-18-25(33)8-11-27(28)29;1-2-4-5-3-1;1-2-3/h2-11,16,18,29,34H,12-15,17,19H2,1H3;2-11,16,18,30,34H,12-15,17,19-20H2,1H3;2-11,18-19,30,34H,12-17,20-21H2,1H3;1-4H2;1H3
InChIKeyBBTHXKICPDJODG-UHFFFAOYSA-N
XLogP23.34
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002005.12
LogP ≤ 523.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane (CID 157299683) is 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane is C1CCOC1.CB=S.Cc1ccc(SC2(C(=O)N3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(SC2(CN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(SC2(CN3CCOCC3)CCN(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane?
The InChIKey is BBTHXKICPDJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClN3O3S.C31H31BrClN3O2S.C31H33BrClN3OS.C4H8O.CH3BS/c1-20-2-9-24(10-3-20)40-31(30(38)35-12-14-39-15-13-35)17-28(37)36(19-21-4-6-22(32)7-5-21)29(31)26-18-34-27-16-23(33)8-11-25(26)27;1-21-2-9-25(10-3-21)39-31(20-35-12-14-38-15-13-35)17-29(37)36(19-22-4-6-23(32)7-5-22)30(31)27-18-34-28-16-24(33)8-11-26(27)28;1-22-2-9-26(10-3-22)38-31(21-35-14-16-37-17-15-35)12-13-36(20-23-4-6-24(32)7-5-23)30(31)28-19-34-29-18-25(33)8-11-27(28)29;1-2-4-5-3-1;1-2-3/h2-11,16,18,29,34H,12-15,17,19H2,1H3;2-11,16,18,30,34H,12-15,17,19-20H2,1H3;2-11,18-19,30,34H,12-17,20-21H2,1H3;1-4H2;1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane?
1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane has a molecular weight of 2005.12 g/mol, XLogP of 23.34, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholin-4-ylmethyl)pyrrolidin-2-one;4-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanylpyrrolidin-3-yl]methyl]morpholine;methyl(sulfanylidene)borane;oxolane is sourced from PubChem (CID 157299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).