benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate

C29H30N4O3 — CID 18333089

IUPACbenzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)N1CC(CNC(=O)OCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C29H30N4O3/c30-25(15-23-17-31-26-12-6-5-11-24(23)26)28(34)33-18-21(14-22-10-4-7-13-27(22)33)16-32-29(35)36-19-20-8-2-1-3-9-20/h1-13,17,21,25,31H,14-16,18-19,30H2,(H,32,35)
InChIKeyNIMCNAFMSWEUKI-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.17
Rot. Bonds7

About benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate

benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate (PubChem CID 18333089) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
PubChem CID18333089
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namebenzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)N1CC(CNC(=O)OCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C29H30N4O3/c30-25(15-23-17-31-26-12-6-5-11-24(23)26)28(34)33-18-21(14-22-10-4-7-13-27(22)33)16-32-29(35)36-19-20-8-2-1-3-9-20/h1-13,17,21,25,31H,14-16,18-19,30H2,(H,32,35)
InChIKeyNIMCNAFMSWEUKI-UHFFFAOYSA-N
XLogP4.17
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[[(3R)-1-[(2R)-3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
CID 20712082
benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
CID 18333001
(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 20712075
(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 70104903
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
(2R)-2-amino-1-[(3S)-5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 70106714
(2R)-2-amino-1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 167982527
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 59976393
benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate
CID 11763458
benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate
CID 10984657

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate (CID 18333089) is benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate is NC(Cc1c[nH]c2ccccc12)C(=O)N1CC(CNC(=O)OCc2ccccc2)Cc2ccccc21.
What is the InChIKey of benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?
The InChIKey is NIMCNAFMSWEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c30-25(15-23-17-31-26-12-6-5-11-24(23)26)28(34)33-18-21(14-22-10-4-7-13-27(22)33)16-32-29(35)36-19-20-8-2-1-3-9-20/h1-13,17,21,25,31H,14-16,18-19,30H2,(H,32,35).
What are the key properties of benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?
benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 18333089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).