(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide

C33H36BrClN4O2S — CID 59249762

IUPAC(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CCN(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H36BrClN4O2S/c1-23-2-9-27(10-3-23)42-33(32(40)36-13-15-38-16-18-41-19-17-38)12-14-39(22-24-4-6-25(34)7-5-24)31(33)29-21-37-30-20-26(35)8-11-28(29)30/h2-11,20-21,31,37H,12-19,22H2,1H3,(H,36,40)/t31-,33-/m0/s1
InChIKeyPNBKMEJVJRROND-WEZIJMHWSA-N
MW668.10 g/mol
LogP6.82
Rot. Bonds9

About (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 59249762) has the molecular formula C33H36BrClN4O2S and a molecular weight of 668.10 g/mol. Its IUPAC name is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide
PubChem CID59249762
Molecular FormulaC33H36BrClN4O2S
Molecular Weight668.10 g/mol
Exact Mass666.14
IUPAC Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CCN(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H36BrClN4O2S/c1-23-2-9-27(10-3-23)42-33(32(40)36-13-15-38-16-18-41-19-17-38)12-14-39(22-24-4-6-25(34)7-5-24)31(33)29-21-37-30-20-26(35)8-11-28(29)30/h2-11,20-21,31,37H,12-19,22H2,1H3,(H,36,40)/t31-,33-/m0/s1
InChIKeyPNBKMEJVJRROND-WEZIJMHWSA-N
XLogP6.82
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide (CID 59249762) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCCN3CCOCC3)CCN(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is PNBKMEJVJRROND-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H36BrClN4O2S/c1-23-2-9-27(10-3-23)42-33(32(40)36-13-15-38-16-18-41-19-17-38)12-14-39(22-24-4-6-25(34)7-5-24)31(33)29-21-37-30-20-26(35)8-11-28(29)30/h2-11,20-21,31,37H,12-19,22H2,1H3,(H,36,40)/t31-,33-/m0/s1.
What are the key properties of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide?
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 668.10 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59249762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).