phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate

C26H25N3O4 — CID 126005434

IUPACphenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1
InChIInChI=1S/C26H25N3O4/c1-17-12-13-24(32-2)22(14-17)28-25(30)23(29-26(31)33-19-8-4-3-5-9-19)15-18-16-27-21-11-7-6-10-20(18)21/h3-14,16,23,27H,15H2,1-2H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeyOQAKDYTVSCOFBE-QHCPKHFHSA-N
MW443.50 g/mol
LogP4.82
Rot. Bonds7

About phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate

phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 126005434) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID126005434
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namephenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1
InChIInChI=1S/C26H25N3O4/c1-17-12-13-24(32-2)22(14-17)28-25(30)23(29-26(31)33-19-8-4-3-5-9-19)15-18-16-27-21-11-7-6-10-20(18)21/h3-14,16,23,27H,15H2,1-2H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeyOQAKDYTVSCOFBE-QHCPKHFHSA-N
XLogP4.82
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126005197
ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126011247
phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate
CID 126008822
2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126003600
(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 1104709
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110286456
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate (CID 126005434) is phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate is COc1ccc(C)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is OQAKDYTVSCOFBE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17-12-13-24(32-2)22(14-17)28-25(30)23(29-26(31)33-19-8-4-3-5-9-19)15-18-16-27-21-11-7-6-10-20(18)21/h3-14,16,23,27H,15H2,1-2H3,(H,28,30)(H,29,31)/t23-/m0/s1.
What are the key properties of phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate?
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126005434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).