N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide

C21H23N5O3 — CID 166376614

IUPACN-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide
SMILESCC(CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3n2C)c1)NC(N)=O
InChIInChI=1S/C21H23N5O3/c1-13(23-21(22)29)10-19(27)24-15-7-5-8-16(12-15)25-20(28)18-11-14-6-3-4-9-17(14)26(18)2/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,25,28)(H3,22,23,29)
InChIKeyGBVGAGSLECPWEL-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.82
Rot. Bonds6

About N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide

N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide (PubChem CID 166376614) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide
PubChem CID166376614
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide
SMILESCC(CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3n2C)c1)NC(N)=O
InChIInChI=1S/C21H23N5O3/c1-13(23-21(22)29)10-19(27)24-15-7-5-8-16(12-15)25-20(28)18-11-14-6-3-4-9-17(14)26(18)2/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,25,28)(H3,22,23,29)
InChIKeyGBVGAGSLECPWEL-UHFFFAOYSA-N
XLogP2.82
TPSA118.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
1-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]indole-2-carboxamide
CID 55882334
1-methyl-N-(1H-pyrazol-4-yl)indole-2-carboxamide
CID 166206735
N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide
CID 86583995
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-1-methylindole-2-carboxamide
CID 60529287
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
N-[(1-hydroxycyclobutyl)methyl]-1-methylindole-2-carboxamide
CID 111445687
N-(6-methoxy-3-pyridinyl)-1-methylindole-2-carboxamide
CID 56763350
N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide
CID 71709227
N-(2-ethyl-6-methylphenyl)-1-methylindole-2-carboxamide
CID 113207081
3-amino-N-[3-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119702026

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide (CID 166376614) is N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide is CC(CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3n2C)c1)NC(N)=O.
What is the InChIKey of N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide?
The InChIKey is GBVGAGSLECPWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(23-21(22)29)10-19(27)24-15-7-5-8-16(12-15)25-20(28)18-11-14-6-3-4-9-17(14)26(18)2/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,25,28)(H3,22,23,29).
What are the key properties of N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide?
N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 166376614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).