methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C24H29ClN4O5 — CID 175458515

IUPACmethyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C24H29ClN4O5/c1-34-24(33)20(11-14-4-3-9-26-21(14)30)29-22(31)18(10-13-7-8-13)28-23(32)19-12-15-16(25)5-2-6-17(15)27-19/h2,5-6,12-14,18,20,27H,3-4,7-11H2,1H3,(H,26,30)(H,28,32)(H,29,31)/t14-,18?,20?/m0/s1
InChIKeySTVWWZMGQDAQJU-KLOIUYPJSA-N
MW488.97 g/mol
LogP2.29
Rot. Bonds9

About methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 175458515) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID175458515
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC Namemethyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C24H29ClN4O5/c1-34-24(33)20(11-14-4-3-9-26-21(14)30)29-22(31)18(10-13-7-8-13)28-23(32)19-12-15-16(25)5-2-6-17(15)27-19/h2,5-6,12-14,18,20,27H,3-4,7-11H2,1H3,(H,26,30)(H,28,32)(H,29,31)/t14-,18?,20?/m0/s1
InChIKeySTVWWZMGQDAQJU-KLOIUYPJSA-N
XLogP2.29
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162479572
methyl 2-[[2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458447
methyl (2S)-2-[[(2S)-2-[(4-chloro-7-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 166893755
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-cyclopropyl-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479400
methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 166744762
methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458280
N-[3-cyclopropyl-1-oxo-1-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166505881
methyl (2S)-2-[[(2S)-2-[(6-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479057
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
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479078
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-chloro-4-methoxy-1H-indole-2-carboxamide
CID 162478855
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-chloro-1H-indole-2-carboxamide
CID 162479164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 175458515) is methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1cc2c(Cl)cccc2[nH]1.
What is the InChIKey of methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is STVWWZMGQDAQJU-KLOIUYPJSA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-34-24(33)20(11-14-4-3-9-26-21(14)30)29-22(31)18(10-13-7-8-13)28-23(32)19-12-15-16(25)5-2-6-17(15)27-19/h2,5-6,12-14,18,20,27H,3-4,7-11H2,1H3,(H,26,30)(H,28,32)(H,29,31)/t14-,18?,20?/m0/s1.
What are the key properties of methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 488.97 g/mol, XLogP of 2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 175458515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).