4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide

C34H37BrClN5O2S — CID 59249785

IUPAC4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C34H37BrClN5O2S/c1-3-37-33(43)40-16-14-39(15-17-40)22-34(44-27-11-4-23(2)5-12-27)19-31(42)41(21-24-6-8-25(35)9-7-24)32(34)29-20-38-30-18-26(36)10-13-28(29)30/h4-13,18,20,32,38H,3,14-17,19,21-22H2,1-2H3,(H,37,43)/t32-,34+/m0/s1
InChIKeyVDKKBNJXTDJINL-UZNNEEJFSA-N
MW695.13 g/mol
LogP7.24
Rot. Bonds8

About 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide

4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 59249785) has the molecular formula C34H37BrClN5O2S and a molecular weight of 695.13 g/mol. Its IUPAC name is 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide
PubChem CID59249785
Molecular FormulaC34H37BrClN5O2S
Molecular Weight695.13 g/mol
Exact Mass693.15
IUPAC Name4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C34H37BrClN5O2S/c1-3-37-33(43)40-16-14-39(15-17-40)22-34(44-27-11-4-23(2)5-12-27)19-31(42)41(21-24-6-8-25(35)9-7-24)32(34)29-20-38-30-18-26(36)10-13-28(29)30/h4-13,18,20,32,38H,3,14-17,19,21-22H2,1-2H3,(H,37,43)/t32-,34+/m0/s1
InChIKeyVDKKBNJXTDJINL-UZNNEEJFSA-N
XLogP7.24
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide (CID 59249785) is 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is VDKKBNJXTDJINL-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H37BrClN5O2S/c1-3-37-33(43)40-16-14-39(15-17-40)22-34(44-27-11-4-23(2)5-12-27)19-31(42)41(21-24-6-8-25(35)9-7-24)32(34)29-20-38-30-18-26(36)10-13-28(29)30/h4-13,18,20,32,38H,3,14-17,19,21-22H2,1-2H3,(H,37,43)/t32-,34+/m0/s1.
What are the key properties of 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide?
4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 695.13 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 59249785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).