methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate

C19H22ClN3O4 — CID 166840763

IUPACmethyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C19H22ClN3O4/c1-10(19(26)27-2)21-17(24)14(8-11-6-7-11)23-18(25)15-9-12-4-3-5-13(20)16(12)22-15/h3-5,9-11,14,22H,6-8H2,1-2H3,(H,21,24)(H,23,25)/t10-,14-/m0/s1
InChIKeyVXUOESOGMQCTFR-HZMBPMFUSA-N
MW391.86 g/mol
LogP2.40
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate (PubChem CID 166840763) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate
PubChem CID166840763
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C19H22ClN3O4/c1-10(19(26)27-2)21-17(24)14(8-11-6-7-11)23-18(25)15-9-12-4-3-5-13(20)16(12)22-15/h3-5,9-11,14,22H,6-8H2,1-2H3,(H,21,24)(H,23,25)/t10-,14-/m0/s1
InChIKeyVXUOESOGMQCTFR-HZMBPMFUSA-N
XLogP2.40
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458447
N-[(2S)-1-[[1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-1H-indole-2-carboxamide
CID 167523907
7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 166611623
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-1H-indole-2-carboxamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;molecular hydrogen;hydrochloride
CID 167687189
7-chloro-N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 170431518
7-chloro-1H-indole-2-carbohydrazide
CID 13466352
methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458515
7-chloro-N-(3-methylbutyl)-1H-indole-2-carboxamide
CID 108804029
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-7-chloro-1H-indole-2-carboxamide
CID 108804038
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide
CID 162478927
N-[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-pyridin-2-ylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 169194222
7-chloro-N-(2-methylpropyl)-1H-indole-2-carboxamide
CID 110848308

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate (CID 166840763) is methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate?
The InChIKey is VXUOESOGMQCTFR-HZMBPMFUSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-10(19(26)27-2)21-17(24)14(8-11-6-7-11)23-18(25)15-9-12-4-3-5-13(20)16(12)22-15/h3-5,9-11,14,22H,6-8H2,1-2H3,(H,21,24)(H,23,25)/t10-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate has a molecular weight of 391.86 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate is sourced from PubChem (CID 166840763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).