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

C25H24ClN5O3 — CID 162642945

IUPAC(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-pyridin-4-ylethyl]-1H-indole-5-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccncc4)cc32)c(C)c1NC(=O)CCl
InChIInChI=1S/C25H24ClN5O3/c1-13-21(28-15(3)23(13)31-22(32)12-26)11-19-18-10-17(4-5-20(18)30-25(19)34)24(33)29-14(2)16-6-8-27-9-7-16/h4-11,14,28H,12H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b19-11-/t14-/m1/s1
InChIKeyJQZODHCAKPDDOC-AXLWCPOOSA-N
MW477.95 g/mol
LogP4.19
Rot. Bonds6

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

(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-pyridin-4-ylethyl]-1H-indole-5-carboxamide (PubChem CID 162642945) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 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-pyridin-4-ylethyl]-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-pyridin-4-ylethyl]-1H-indole-5-carboxamide
PubChem CID162642945
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-pyridin-4-ylethyl]-1H-indole-5-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccncc4)cc32)c(C)c1NC(=O)CCl
InChIInChI=1S/C25H24ClN5O3/c1-13-21(28-15(3)23(13)31-22(32)12-26)11-19-18-10-17(4-5-20(18)30-25(19)34)24(33)29-14(2)16-6-8-27-9-7-16/h4-11,14,28H,12H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b19-11-/t14-/m1/s1
InChIKeyJQZODHCAKPDDOC-AXLWCPOOSA-N
XLogP4.19
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]-2-oxo-N-[(1R)-1-pyridin-4-ylethyl]-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-pyridin-4-ylethyl]-1H-indole-5-carboxamide (CID 162642945) is (3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-pyridin-4-ylethyl]-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-pyridin-4-ylethyl]-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-pyridin-4-ylethyl]-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccncc4)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-pyridin-4-ylethyl]-1H-indole-5-carboxamide?
The InChIKey is JQZODHCAKPDDOC-AXLWCPOOSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-13-21(28-15(3)23(13)31-22(32)12-26)11-19-18-10-17(4-5-20(18)30-25(19)34)24(33)29-14(2)16-6-8-27-9-7-16/h4-11,14,28H,12H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b19-11-/t14-/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-pyridin-4-ylethyl]-1H-indole-5-carboxamide?
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-pyridin-4-ylethyl]-1H-indole-5-carboxamide has a molecular weight of 477.95 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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-pyridin-4-ylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 162642945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).