(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

C26H24Cl2N4O3 — CID 168832258

IUPAC(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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4cccc(Cl)c4)cc32)c(C)c1NC(=O)CCl
InChIInChI=1S/C26H24Cl2N4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(7-8-21(19)31-26(20)35)25(34)30-14(2)16-5-4-6-18(28)9-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1
InChIKeyNCVWPKQAGKDNPY-LPKQHDGYSA-N
MW511.41 g/mol
LogP5.45
Rot. Bonds6

About (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

(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 (PubChem CID 168832258) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168832258
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Name(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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4cccc(Cl)c4)cc32)c(C)c1NC(=O)CCl
InChIInChI=1S/C26H24Cl2N4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(7-8-21(19)31-26(20)35)25(34)30-14(2)16-5-4-6-18(28)9-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1
InChIKeyNCVWPKQAGKDNPY-LPKQHDGYSA-N
XLogP5.45
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4cccc(Cl)c4)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]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?
The InChIKey is NCVWPKQAGKDNPY-LPKQHDGYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(7-8-21(19)31-26(20)35)25(34)30-14(2)16-5-4-6-18(28)9-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.41 g/mol, XLogP of 5.45, 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]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 168832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).