N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide

C26H27ClN4O — CID 22909497

IUPACN-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
SMILESO=C(NCCCN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1)c1nccc2ccccc12
InChIInChI=1S/C26H27ClN4O/c27-20-6-7-24-22(16-20)23(17-30-24)19-9-14-31(15-10-19)13-3-11-29-26(32)25-21-5-2-1-4-18(21)8-12-28-25/h1-2,4-8,12,16-17,19,30H,3,9-11,13-15H2,(H,29,32)
InChIKeyCSRMSLSPZZYMJT-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.37
Rot. Bonds6

About N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide

N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide (PubChem CID 22909497) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
PubChem CID22909497
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC NameN-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
SMILESO=C(NCCCN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1)c1nccc2ccccc12
InChIInChI=1S/C26H27ClN4O/c27-20-6-7-24-22(16-20)23(17-30-24)19-9-14-31(15-10-19)13-3-11-29-26(32)25-21-5-2-1-4-18(21)8-12-28-25/h1-2,4-8,12,16-17,19,30H,3,9-11,13-15H2,(H,29,32)
InChIKeyCSRMSLSPZZYMJT-UHFFFAOYSA-N
XLogP5.37
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909402
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
CID 119392304
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
N-[3-[4-[4-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]propyl]quinoline-4-carboxamide
CID 22909452
4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine
CID 10159346
N-[3-[4-(4-cyano-1H-indol-3-yl)piperidin-1-yl]propyl]quinoline-4-carboxamide
CID 22909477
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 113087483
4-(5-chloro-1H-indol-3-yl)-N-cyclohexylpiperidine-1-carboxamide
CID 113087497
(2E,4E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-5-phenylpenta-2,4-dienamide
CID 44533348
1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide (CID 22909497) is N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide is O=C(NCCCN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1)c1nccc2ccccc12.
What is the InChIKey of N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
The InChIKey is CSRMSLSPZZYMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-20-6-7-24-22(16-20)23(17-30-24)19-9-14-31(15-10-19)13-3-11-29-26(32)25-21-5-2-1-4-18(21)8-12-28-25/h1-2,4-8,12,16-17,19,30H,3,9-11,13-15H2,(H,29,32).
What are the key properties of N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide has a molecular weight of 446.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 22909497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).