N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide

C29H31N3O3 — CID 160969332

IUPACN-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
SMILESCc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NC[C@@H](C)O)ccc23)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-19-8-10-21(11-9-19)14-15-30-27(22-6-4-3-5-7-22)28(34)25-18-31-26-16-23(12-13-24(25)26)29(35)32-17-20(2)33/h3-13,16,18,20,27,30-31,33H,14-15,17H2,1-2H3,(H,32,35)/t20-,27+/m1/s1
InChIKeyHTJVQSRHZISELR-HRFSGMKKSA-N
MW469.59 g/mol
LogP4.34
Rot. Bonds10

About N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide

N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide (PubChem CID 160969332) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
PubChem CID160969332
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC NameN-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
SMILESCc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NC[C@@H](C)O)ccc23)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-19-8-10-21(11-9-19)14-15-30-27(22-6-4-3-5-7-22)28(34)25-18-31-26-16-23(12-13-24(25)26)29(35)32-17-20(2)33/h3-13,16,18,20,27,30-31,33H,14-15,17H2,1-2H3,(H,32,35)/t20-,27+/m1/s1
InChIKeyHTJVQSRHZISELR-HRFSGMKKSA-N
XLogP4.34
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
CID 158666863
N,N-dimethyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-[(2R)-2-hydroxypropyl]-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(3-methylsulfonylpropyl)-1H-indole-6-carboxamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(oxetan-3-yl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(oxetan-3-yl)-1H-indole-6-carboxamide
CID 160969328
3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139422982
3-[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139423180
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
bis(3-methyl-1-[3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]butan-1-one);bis(3-methyl-1-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]butan-1-one);(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[6-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]ethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[6-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]ethanone
CID 160921808
3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
CID 139422992
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159919528
N-[(2S)-2-hydroxypropyl]-3-(2-phenylacetyl)-1H-indole-6-carboxamide
CID 139422991
1-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]pyrrolidin-2-one
CID 159421118
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide (CID 160969332) is N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide is Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NC[C@@H](C)O)ccc23)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide?
The InChIKey is HTJVQSRHZISELR-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-8-10-21(11-9-19)14-15-30-27(22-6-4-3-5-7-22)28(34)25-18-31-26-16-23(12-13-24(25)26)29(35)32-17-20(2)33/h3-13,16,18,20,27,30-31,33H,14-15,17H2,1-2H3,(H,32,35)/t20-,27+/m1/s1.
What are the key properties of N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide?
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 160969332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).