2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

C31H38Cl2N4O3S — CID 59249757

IUPAC2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCSC1(C(=O)NCCCN2CCOCC2)CC(=O)N(c2cccc(Cl)c2)C1c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C31H38Cl2N4O3S/c1-21(2)9-16-41-31(30(39)34-10-4-11-36-12-14-40-15-13-36)19-28(38)37(24-6-3-5-22(32)17-24)29(31)26-20-35-27-18-23(33)7-8-25(26)27/h3,5-8,17-18,20-21,29,35H,4,9-16,19H2,1-2H3,(H,34,39)
InChIKeyPMHJYMQWQFJURR-UHFFFAOYSA-N
MW617.64 g/mol
LogP6.31
Rot. Bonds11

About 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249757) has the molecular formula C31H38Cl2N4O3S and a molecular weight of 617.64 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID59249757
Molecular FormulaC31H38Cl2N4O3S
Molecular Weight617.64 g/mol
Exact Mass616.20
IUPAC Name2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCSC1(C(=O)NCCCN2CCOCC2)CC(=O)N(c2cccc(Cl)c2)C1c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C31H38Cl2N4O3S/c1-21(2)9-16-41-31(30(39)34-10-4-11-36-12-14-40-15-13-36)19-28(38)37(24-6-3-5-22(32)17-24)29(31)26-20-35-27-18-23(33)7-8-25(26)27/h3,5-8,17-18,20-21,29,35H,4,9-16,19H2,1-2H3,(H,34,39)
InChIKeyPMHJYMQWQFJURR-UHFFFAOYSA-N
XLogP6.31
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11205157
H-Cpa-cyclo[DCys-Pal-DTrp-Lys-Tle-Cys]-Cpa-NH2
CID 73347225
H-DCpa-cyclo[DCys-Pal-DTrp-Lys-Tle-Cys]-DCpa-NH2
CID 73356366
2-((2R,5R)-2-(2,4-Dichloro-phenyl)-5-{[(1H-indol-5-ylmethyl)-carbamoyl]-methyl}-4-oxo-thiazolidin-3-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 44289282
deamino-Chg(1-SH)-Trp-Phe(4-Cl)-Ile-Asn-Cys-Pro-Arg-Gly-NH2
CID 44372798
Ac-Cys(1)-Phe(4-Cl)-D-Trp-D-Asp(2)-Cys(1)-Arg-D-Leu-Arg-D-Pro-D-Dap(2)-NH2
CID 44379836
ethyl 4-[(2R,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-cyanophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90667276
(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone
CID 118734428
N-(5-chloro-2-methylphenyl)-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 16489595
(2S)-2-amino-N-[1-[(6-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-indol-3-yl)propanamide
CID 145950271
3-(3-Chlorophenyl)-2-(1H-indol-3-yl)-1,3-thiazolidin-4-one
CID 375558
(3S,6S)-3,6-bis[(6-chloro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 178422693

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 59249757) is 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CCSC1(C(=O)NCCCN2CCOCC2)CC(=O)N(c2cccc(Cl)c2)C1c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PMHJYMQWQFJURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3S/c1-21(2)9-16-41-31(30(39)34-10-4-11-36-12-14-40-15-13-36)19-28(38)37(24-6-3-5-22(32)17-24)29(31)26-20-35-27-18-23(33)7-8-25(26)27/h3,5-8,17-18,20-21,29,35H,4,9-16,19H2,1-2H3,(H,34,39).
What are the key properties of 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 617.64 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-indol-3-yl)-1-(3-chlorophenyl)-3-(3-methylbutylsulfanyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).