N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C22H28ClN5O4 — CID 162739148

IUPACN-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C22H28ClN5O4/c1-13(2)9-17(26-21(31)18-10-14-5-3-4-6-16(14)25-18)22(32)27-28(19(29)11-23)12-15-7-8-24-20(15)30/h3-6,10,13,15,17,25H,7-9,11-12H2,1-2H3,(H,24,30)(H,26,31)(H,27,32)/t15-,17+/m0/s1
InChIKeyUAFLFCJAOKBHAW-DOTOQJQBSA-N
MW461.95 g/mol
LogP1.55
Rot. Bonds8

About N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 162739148) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID162739148
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC NameN-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C22H28ClN5O4/c1-13(2)9-17(26-21(31)18-10-14-5-3-4-6-16(14)25-18)22(32)27-28(19(29)11-23)12-15-7-8-24-20(15)30/h3-6,10,13,15,17,25H,7-9,11-12H2,1-2H3,(H,24,30)(H,26,31)(H,27,32)/t15-,17+/m0/s1
InChIKeyUAFLFCJAOKBHAW-DOTOQJQBSA-N
XLogP1.55
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162680131
N-[1-[2-(2-fluoroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739125
N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]pentan-2-yl]-1H-indole-2-carboxamide
CID 167534112
N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162739217
N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 166156911
(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 146037596
benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162680100
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 165384318
N-[1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167331680
N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167473260

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 162739148) is N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl.
What is the InChIKey of N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is UAFLFCJAOKBHAW-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-13(2)9-17(26-21(31)18-10-14-5-3-4-6-16(14)25-18)22(32)27-28(19(29)11-23)12-15-7-8-24-20(15)30/h3-6,10,13,15,17,25H,7-9,11-12H2,1-2H3,(H,24,30)(H,26,31)(H,27,32)/t15-,17+/m0/s1.
What are the key properties of N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 162739148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).