1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide

C32H35ClN4O2 — CID 162643433

IUPAC1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
SMILESO=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CCCl
InChIInChI=1S/C32H35ClN4O2/c33-16-20-37-29-9-2-1-5-25(29)21-30(37)32(38)35-28-8-3-6-24-7-4-19-36(31(24)28)22-23-10-12-26(13-11-23)39-27-14-17-34-18-15-27/h1-3,5-6,8-13,21,27,34H,4,7,14-20,22H2,(H,35,38)
InChIKeyCYNONGCWXGZQDC-UHFFFAOYSA-N
MW543.11 g/mol
LogP6.22
Rot. Bonds8

About 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide

1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide (PubChem CID 162643433) has the molecular formula C32H35ClN4O2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
PubChem CID162643433
Molecular FormulaC32H35ClN4O2
Molecular Weight543.11 g/mol
Exact Mass542.24
IUPAC Name1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
SMILESO=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CCCl
InChIInChI=1S/C32H35ClN4O2/c33-16-20-37-29-9-2-1-5-25(29)21-30(37)32(38)35-28-8-3-6-24-7-4-19-36(31(24)28)22-23-10-12-26(13-11-23)39-27-14-17-34-18-15-27/h1-3,5-6,8-13,21,27,34H,4,7,14-20,22H2,(H,35,38)
InChIKeyCYNONGCWXGZQDC-UHFFFAOYSA-N
XLogP6.22
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
The IUPAC name of 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide (CID 162643433) is 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide.
What is the SMILES notation for 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
The canonical SMILES for 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide is O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
The InChIKey is CYNONGCWXGZQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2/c33-16-20-37-29-9-2-1-5-25(29)21-30(37)32(38)35-28-8-3-6-24-7-4-19-36(31(24)28)22-23-10-12-26(13-11-23)39-27-14-17-34-18-15-27/h1-3,5-6,8-13,21,27,34H,4,7,14-20,22H2,(H,35,38).
What are the key properties of 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide has a molecular weight of 543.11 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide is sourced from PubChem (CID 162643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).