N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide

C27H29N3O3 — CID 68608754

IUPACN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C27H29N3O3/c1-33-23-9-5-8-20(14-23)17-28-18-26(31)25(15-19-6-3-2-4-7-19)30-27(32)22-10-11-24-21(16-22)12-13-29-24/h2-14,16,25-26,28-29,31H,15,17-18H2,1H3,(H,30,32)/t25-,26-/m0/s1
InChIKeyHXISWKCEBLVJIK-UIOOFZCWSA-N
MW443.55 g/mol
LogP3.67
Rot. Bonds10

About N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide (PubChem CID 68608754) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
PubChem CID68608754
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C27H29N3O3/c1-33-23-9-5-8-20(14-23)17-28-18-26(31)25(15-19-6-3-2-4-7-19)30-27(32)22-10-11-24-21(16-22)12-13-29-24/h2-14,16,25-26,28-29,31H,15,17-18H2,1H3,(H,30,32)/t25-,26-/m0/s1
InChIKeyHXISWKCEBLVJIK-UIOOFZCWSA-N
XLogP3.67
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide with MolForge

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Related Compounds

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide
CID 69359643
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
3-(furan-2-yl)-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 21087028
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 59569758
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
CID 68608192
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68959174

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide (CID 68608754) is N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?
The InChIKey is HXISWKCEBLVJIK-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-33-23-9-5-8-20(14-23)17-28-18-26(31)25(15-19-6-3-2-4-7-19)30-27(32)22-10-11-24-21(16-22)12-13-29-24/h2-14,16,25-26,28-29,31H,15,17-18H2,1H3,(H,30,32)/t25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 68608754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).