ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate

C21H24N4O4 — CID 145020638

IUPACethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate
SMILESCCCC(NC(=O)c1ccc2c(ccn2C(=O)OCC)c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24N4O4/c1-3-5-16(19(27)24-21(13-22)9-10-21)23-18(26)15-6-7-17-14(12-15)8-11-25(17)20(28)29-4-2/h6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKZSAXNFAADFDMQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.72
Rot. Bonds7

About ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate

ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate (PubChem CID 145020638) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate
PubChem CID145020638
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate
SMILESCCCC(NC(=O)c1ccc2c(ccn2C(=O)OCC)c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24N4O4/c1-3-5-16(19(27)24-21(13-22)9-10-21)23-18(26)15-6-7-17-14(12-15)8-11-25(17)20(28)29-4-2/h6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKZSAXNFAADFDMQ-UHFFFAOYSA-N
XLogP2.72
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(cyclopropanecarbonyl)indole-5-carboxamide;N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(2-methylpropylsulfanyl)indole-5-carboxamide
CID 145020629
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
CID 102088016
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
ethyl 6-acetylindole-1-carboxylate
CID 12925082
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
cyanomethyl 5-methoxyindole-1-carboxylate
CID 141286697
1-benzoyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075681
cis-(1R,2S)-2-[[(2S)-2-[(1-methylindole-5-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 59453855
2-(5-methylindol-1-yl)-N-pentan-2-ylacetamide
CID 116622911
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191279

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate?
The IUPAC name of ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate (CID 145020638) is ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate?
The canonical SMILES for ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate is CCCC(NC(=O)c1ccc2c(ccn2C(=O)OCC)c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate?
The InChIKey is KZSAXNFAADFDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-5-16(19(27)24-21(13-22)9-10-21)23-18(26)15-6-7-17-14(12-15)8-11-25(17)20(28)29-4-2/h6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate?
ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate is sourced from PubChem (CID 145020638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).