(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

C68H68Cl3N15O5S — CID 159958338

IUPAC(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1.C=C1NC(Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.C=C1NC(Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.C=C1N[C@H](Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIInChI=1S/3C14H14ClN3O.C13H13N3OS.C13H13N3O/c3*1-8-17-12(14(19)18(8)2)6-9-7-16-13-10(9)4-3-5-11(13)15;1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10;1-8-15-12(13(17)16-8)6-9-7-14-11-5-3-2-4-10(9)11/h3*3-5,7,12,16-17H,1,6H2,2H3;2-5,7,11,14H,6H2,1H3,(H,15,18);2-5,7,12,14-15H,1,6H2,(H,16,17)/t12-;;;;/m1..../s1
InChIKeyOCZPXFXDZABBMG-HHUWXINPSA-N
MW1313.82 g/mol
LogP9.49
Rot. Bonds10

About (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 159958338) has the molecular formula C68H68Cl3N15O5S and a molecular weight of 1313.82 g/mol. Its IUPAC name is (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID159958338
Molecular FormulaC68H68Cl3N15O5S
Molecular Weight1313.82 g/mol
Exact Mass1311.43
IUPAC Name(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1.C=C1NC(Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.C=C1NC(Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.C=C1N[C@H](Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIInChI=1S/3C14H14ClN3O.C13H13N3OS.C13H13N3O/c3*1-8-17-12(14(19)18(8)2)6-9-7-16-13-10(9)4-3-5-11(13)15;1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10;1-8-15-12(13(17)16-8)6-9-7-14-11-5-3-2-4-10(9)11/h3*3-5,7,12,16-17H,1,6H2,2H3;2-5,7,11,14H,6H2,1H3,(H,15,18);2-5,7,12,14-15H,1,6H2,(H,16,17)/t12-;;;;/m1..../s1
InChIKeyOCZPXFXDZABBMG-HHUWXINPSA-N
XLogP9.49
TPSA249.44 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.82
LogP ≤ 59.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 159958338) is (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one is C=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1.C=C1NC(Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.C=C1NC(Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.C=C1N[C@H](Cc2c[nH]c3c(Cl)cccc23)C(=O)N1C.CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S.
What is the InChIKey of (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OCZPXFXDZABBMG-HHUWXINPSA-N. The full InChI is InChI=1S/3C14H14ClN3O.C13H13N3OS.C13H13N3O/c3*1-8-17-12(14(19)18(8)2)6-9-7-16-13-10(9)4-3-5-11(13)15;1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10;1-8-15-12(13(17)16-8)6-9-7-14-11-5-3-2-4-10(9)11/h3*3-5,7,12,16-17H,1,6H2,2H3;2-5,7,11,14H,6H2,1H3,(H,15,18);2-5,7,12,14-15H,1,6H2,(H,16,17)/t12-;;;;/m1..../s1.
What are the key properties of (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 1313.82 g/mol, XLogP of 9.49, 10 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one;bis(5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-methylideneimidazolidin-4-one);5-(1H-indol-3-ylmethyl)-2-methylideneimidazolidin-4-one;5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 159958338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).