N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C26H31N5O4 — CID 174028079

IUPACN-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@]3(C#N)CCC4CNC(=O)[C@@H]4[C@@H]3C)cc12
InChIInChI=1S/C26H31N5O4/c1-14-22-16(12-28-25(22)34)8-9-26(14,13-27)31-24(33)19(10-15-6-7-15)30-23(32)20-11-17-18(29-20)4-3-5-21(17)35-2/h3-5,11,14-16,19,22,29H,6-10,12H2,1-2H3,(H,28,34)(H,30,32)(H,31,33)/t14-,16?,19-,22+,26+/m0/s1
InChIKeyLIAIHXIKIQPOII-RCLFZTKKSA-N
MW477.57 g/mol
LogP2.25
Rot. Bonds7

About N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 174028079) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID174028079
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC NameN-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@]3(C#N)CCC4CNC(=O)[C@@H]4[C@@H]3C)cc12
InChIInChI=1S/C26H31N5O4/c1-14-22-16(12-28-25(22)34)8-9-26(14,13-27)31-24(33)19(10-15-6-7-15)30-23(32)20-11-17-18(29-20)4-3-5-21(17)35-2/h3-5,11,14-16,19,22,29H,6-10,12H2,1-2H3,(H,28,34)(H,30,32)(H,31,33)/t14-,16?,19-,22+,26+/m0/s1
InChIKeyLIAIHXIKIQPOII-RCLFZTKKSA-N
XLogP2.25
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(6R,7S,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893647
N-[(2S)-1-[[(1S,2S,6R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167076962
N-[(2S)-1-[[(2S,6R,7R,8S)-8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166845401
N-[(2S)-1-[[(6S,8S)-8-cyano-5-oxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]amino]-3-cyclopropyl-1-hydroxypropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893447
N-[(2S)-1-[[2-cyano-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749644
N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749460
N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166893601
N-[3-cyclopropyl-1-oxo-1-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166505881
methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 166744762
N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 158954933
methyl 2-[[3-cyclopropyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458008
N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167077021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 174028079) is N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@]3(C#N)CCC4CNC(=O)[C@@H]4[C@@H]3C)cc12.
What is the InChIKey of N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is LIAIHXIKIQPOII-RCLFZTKKSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-14-22-16(12-28-25(22)34)8-9-26(14,13-27)31-24(33)19(10-15-6-7-15)30-23(32)20-11-17-18(29-20)4-3-5-21(17)35-2/h3-5,11,14-16,19,22,29H,6-10,12H2,1-2H3,(H,28,34)(H,30,32)(H,31,33)/t14-,16?,19-,22+,26+/m0/s1.
What are the key properties of N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3aS,4S,5S)-5-cyano-4-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 174028079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).