N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide

C27H24ClN5O — CID 134178472

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
InChIInChI=1S/C27H24ClN5O/c1-16-9-26(29)32-17(2)22(16)13-31-27(34)23-15-33(25-6-4-3-5-21(23)25)14-18-7-8-24-19(10-18)11-20(28)12-30-24/h3-12,15H,13-14H2,1-2H3,(H2,29,32)(H,31,34)
InChIKeySJQDIMSVWPPDAT-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.42
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide (PubChem CID 134178472) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide
PubChem CID134178472
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
InChIInChI=1S/C27H24ClN5O/c1-16-9-26(29)32-17(2)22(16)13-31-27(34)23-15-33(25-6-4-3-5-21(23)25)14-18-7-8-24-19(10-18)11-20(28)12-30-24/h3-12,15H,13-14H2,1-2H3,(H2,29,32)(H,31,34)
InChIKeySJQDIMSVWPPDAT-UHFFFAOYSA-N
XLogP5.42
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide (CID 134178472) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide?
The InChIKey is SJQDIMSVWPPDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-16-9-26(29)32-17(2)22(16)13-31-27(34)23-15-33(25-6-4-3-5-21(23)25)14-18-7-8-24-19(10-18)11-20(28)12-30-24/h3-12,15H,13-14H2,1-2H3,(H2,29,32)(H,31,34).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide has a molecular weight of 469.98 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 134178472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).