methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate

C20H19ClN2O3 — CID 70120137

IUPACmethyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)NC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H19ClN2O3/c1-26-20(25)16(10-7-13-5-3-2-4-6-13)23-19(24)18-11-14-8-9-15(21)12-17(14)22-18/h2-6,8-9,11-12,16,22H,7,10H2,1H3,(H,23,24)
InChIKeyBWPWTRFODTXJPB-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate

methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate (PubChem CID 70120137) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
PubChem CID70120137
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Namemethyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)NC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H19ClN2O3/c1-26-20(25)16(10-7-13-5-3-2-4-6-13)23-19(24)18-11-14-8-9-15(21)12-17(14)22-18/h2-6,8-9,11-12,16,22H,7,10H2,1H3,(H,23,24)
InChIKeyBWPWTRFODTXJPB-UHFFFAOYSA-N
XLogP3.73
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
6-chloro-N-(3-phenylpropyl)-1H-indole-2-carboxamide
CID 113207554
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
6-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207539
methyl (2S)-2-[[(2S)-2-[(6-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479057
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
6-chloro-N-ethyl-1H-indole-2-carboxamide
CID 47172452
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941
5-methyl-N-[(2S)-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 7322431
ethyl N-[4-[(6-chloro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515896

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate?
The IUPAC name of methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate (CID 70120137) is methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate?
The canonical SMILES for methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)NC(=O)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate?
The InChIKey is BWPWTRFODTXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-26-20(25)16(10-7-13-5-3-2-4-6-13)23-19(24)18-11-14-8-9-15(21)12-17(14)22-18/h2-6,8-9,11-12,16,22H,7,10H2,1H3,(H,23,24).
What are the key properties of methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate?
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate has a molecular weight of 370.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate is sourced from PubChem (CID 70120137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).