4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

C29H36ClN7O3 — CID 87488757

IUPAC4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCN(C(=O)N(C)C)CC2)n3-c2ccnc(Cl)c2)CC1
InChIInChI=1S/C29H36ClN7O3/c1-20(2)33-9-11-34(12-10-33)27(38)21-5-6-24-22(17-21)18-25(37(24)23-7-8-31-26(30)19-23)28(39)35-13-15-36(16-14-35)29(40)32(3)4/h5-8,17-20H,9-16H2,1-4H3
InChIKeyQYJXZNYIXGLFTB-UHFFFAOYSA-N
MW566.11 g/mol
LogP3.28
Rot. Bonds4

About 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 87488757) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID87488757
Molecular FormulaC29H36ClN7O3
Molecular Weight566.11 g/mol
Exact Mass565.26
IUPAC Name4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCN(C(=O)N(C)C)CC2)n3-c2ccnc(Cl)c2)CC1
InChIInChI=1S/C29H36ClN7O3/c1-20(2)33-9-11-34(12-10-33)27(38)21-5-6-24-22(17-21)18-25(37(24)23-7-8-31-26(30)19-23)28(39)35-13-15-36(16-14-35)29(40)32(3)4/h5-8,17-20H,9-16H2,1-4H3
InChIKeyQYJXZNYIXGLFTB-UHFFFAOYSA-N
XLogP3.28
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.11
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24756984
4-[1-propan-2-yl-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylic acid
CID 141212145
1-(2-chloropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 47124151
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
2-chloro-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 60725190
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
ethyl 4-[1-propan-2-yl-5-(4-propan-2-yl-1,4-diazepane-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylate
CID 24989543
[1-(cyclopropylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68681776
(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
CID 61073425

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (CID 87488757) is 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is CC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCN(C(=O)N(C)C)CC2)n3-c2ccnc(Cl)c2)CC1.
What is the InChIKey of 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is QYJXZNYIXGLFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c1-20(2)33-9-11-34(12-10-33)27(38)21-5-6-24-22(17-21)18-25(37(24)23-7-8-31-26(30)19-23)28(39)35-13-15-36(16-14-35)29(40)32(3)4/h5-8,17-20H,9-16H2,1-4H3.
What are the key properties of 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 566.11 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 87488757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).