N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C27H28N4O3S — CID 60515010

IUPACN-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1
InChIInChI=1S/C27H28N4O3S/c1-2-7-25(32)30-20-9-5-8-18(14-20)16-29-26(33)23(31-27(34)24-12-6-13-35-24)15-19-17-28-22-11-4-3-10-21(19)22/h3-6,8-14,17,23,28H,2,7,15-16H2,1H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyWFJISYOTIJWEMR-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.63
Rot. Bonds10

About N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 60515010) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID60515010
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1
InChIInChI=1S/C27H28N4O3S/c1-2-7-25(32)30-20-9-5-8-18(14-20)16-29-26(33)23(31-27(34)24-12-6-13-35-24)15-19-17-28-22-11-4-3-10-21(19)22/h3-6,8-14,17,23,28H,2,7,15-16H2,1H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyWFJISYOTIJWEMR-UHFFFAOYSA-N
XLogP4.63
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 55847538
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
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CID 40797397
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
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[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 4013956
N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
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N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 60515010) is N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is CCCC(=O)Nc1cccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is WFJISYOTIJWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-2-7-25(32)30-20-9-5-8-18(14-20)16-29-26(33)23(31-27(34)24-12-6-13-35-24)15-19-17-28-22-11-4-3-10-21(19)22/h3-6,8-14,17,23,28H,2,7,15-16H2,1H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 60515010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).