(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

C26H25ClN4O3 — CID 162672001

IUPAC(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIInChI=1S/C26H25ClN4O3/c1-14-22(28-16(3)24(14)31-23(32)13-27)12-20-19-11-18(9-10-21(19)30-26(20)34)25(33)29-15(2)17-7-5-4-6-8-17/h4-12,15,28H,13H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b20-12-/t15-/m1/s1
InChIKeyUWWMLSOJAKHPMN-GEYIUBJWSA-N
MW476.96 g/mol
LogP4.79
Rot. Bonds6

About (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 162672001) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
PubChem CID162672001
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIInChI=1S/C26H25ClN4O3/c1-14-22(28-16(3)24(14)31-23(32)13-27)12-20-19-11-18(9-10-21(19)30-26(20)34)25(33)29-15(2)17-7-5-4-6-8-17/h4-12,15,28H,13H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b20-12-/t15-/m1/s1
InChIKeyUWWMLSOJAKHPMN-GEYIUBJWSA-N
XLogP4.79
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide with MolForge

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Related Compounds

(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 165412469
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 168832258
(3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 168832257
(3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 178087402
(3Z)-3-[[3,5-dimethyl-4-(prop-2-enylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162665966
(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[4-(furan-2-carbonylamino)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
CID 172654980
(3Z)-3-[[3,5-dimethyl-4-(thiophene-2-carbonylamino)-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 178087310
(3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
CID 178087385
3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide
CID 123741173
(3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 178087451
(3Z)-3-[[4-[(3-ethylbenzene-4-id-1-yl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide;uranium(2+)
CID 169174805
CID 169174856
CID 169174856

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
The IUPAC name of (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 162672001) is (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.
What is the SMILES notation for (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
The canonical SMILES for (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl.
What is the InChIKey of (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
The InChIKey is UWWMLSOJAKHPMN-GEYIUBJWSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-14-22(28-16(3)24(14)31-23(32)13-27)12-20-19-11-18(9-10-21(19)30-26(20)34)25(33)29-15(2)17-7-5-4-6-8-17/h4-12,15,28H,13H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b20-12-/t15-/m1/s1.
What are the key properties of (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 476.96 g/mol, XLogP of 4.79, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 162672001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).