3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide

C28H36N4O3 — CID 69357554

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
SMILESCCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc12
InChIInChI=1S/C28H36N4O3/c1-4-20-16-30-27-22(20)14-21(15-24(27)32-12-8-11-26(32)34)28(35)31-23(25(33)17-29-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,23,25,29-30,33H,4,8,11-13,17H2,1-3H3,(H,31,35)/t23-,25+/m0/s1
InChIKeyPDSQRRHTCBEYNZ-UKILVPOCSA-N
MW476.62 g/mol
LogP3.56
Rot. Bonds10

About 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide (PubChem CID 69357554) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
PubChem CID69357554
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
SMILESCCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc12
InChIInChI=1S/C28H36N4O3/c1-4-20-16-30-27-22(20)14-21(15-24(27)32-12-8-11-26(32)34)28(35)31-23(25(33)17-29-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,23,25,29-30,33H,4,8,11-13,17H2,1-3H3,(H,31,35)/t23-,25+/m0/s1
InChIKeyPDSQRRHTCBEYNZ-UKILVPOCSA-N
XLogP3.56
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide with MolForge

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Related Compounds

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
CID 69359793
7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide
CID 69358374
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
CID 69358382
4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
CID 69359042
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91385041
7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1H-indole-5-carboxamide
CID 69357362
7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 69356997
3-amino-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69356617
N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357968
N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359074
tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360074
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide
CID 56667070

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide (CID 69357554) is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide is CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc12.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
The InChIKey is PDSQRRHTCBEYNZ-UKILVPOCSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-4-20-16-30-27-22(20)14-21(15-24(27)32-12-8-11-26(32)34)28(35)31-23(25(33)17-29-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,23,25,29-30,33H,4,8,11-13,17H2,1-3H3,(H,31,35)/t23-,25+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide is sourced from PubChem (CID 69357554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).