N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C21H27N3OS — CID 121240638

IUPACN-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1cccc2c1ccn2CC(C)C)n1cccc1
InChIInChI=1S/C21H27N3OS/c1-16(2)15-24-13-9-17-18(7-6-8-19(17)24)22-21(25)20(10-14-26-3)23-11-4-5-12-23/h4-9,11-13,16,20H,10,14-15H2,1-3H3,(H,22,25)
InChIKeyQXWTUVNHTQQMET-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.03
Rot. Bonds8

About N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 121240638) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID121240638
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1cccc2c1ccn2CC(C)C)n1cccc1
InChIInChI=1S/C21H27N3OS/c1-16(2)15-24-13-9-17-18(7-6-8-19(17)24)22-21(25)20(10-14-26-3)23-11-4-5-12-23/h4-9,11-13,16,20H,10,14-15H2,1-3H3,(H,22,25)
InChIKeyQXWTUVNHTQQMET-UHFFFAOYSA-N
XLogP5.03
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
CID 121240187
2-(4-acetamidoindol-1-yl)-N-[1-(2-methylpropyl)indol-4-yl]acetamide
CID 71827915
2-[4-(2-methylpropanoylamino)indol-1-yl]acetic acid
CID 154846912
4-methylsulfanyl-2-pyrrol-1-yl-N-(tetrazolo[1,5-a]pyridin-8-yl)butanamide
CID 121238884
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240297
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121239761
N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240820
N-(1H-indol-4-yl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 121239638
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121238974

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 121240638) is N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)Nc1cccc2c1ccn2CC(C)C)n1cccc1.
What is the InChIKey of N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is QXWTUVNHTQQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16(2)15-24-13-9-17-18(7-6-8-19(17)24)22-21(25)20(10-14-26-3)23-11-4-5-12-23/h4-9,11-13,16,20H,10,14-15H2,1-3H3,(H,22,25).
What are the key properties of N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 369.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropyl)indol-4-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).