(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane

C76H57Cl6F3N12O4 — CID 160846159

IUPAC(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
SMILESC.NCc1ccc2[nH]cc(Cl)c2c1F.O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H17Cl2FN4O.C16H11ClN2O2.C9H8ClFN2.CH4/c2*26-18-9-17-7-14(1-3-21(17)30-12-18)8-19-10-15(5-6-29-19)25(33)32-11-16-2-4-22-23(24(16)28)20(27)13-31-22;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;/h2*1-7,9-10,12-13,31H,8,11H2,(H,32,33);1-5,7-9H,6H2,(H,20,21);1-2,4,13H,3,12H2;1H4
InChIKeySIRBHUGYVADXAZ-UHFFFAOYSA-N
MW1472.08 g/mol
LogP18.78
Rot. Bonds14

About (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane

(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane (PubChem CID 160846159) has the molecular formula C76H57Cl6F3N12O4 and a molecular weight of 1472.08 g/mol. Its IUPAC name is (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane.

Molecular Properties

Compound Name(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
PubChem CID160846159
Molecular FormulaC76H57Cl6F3N12O4
Molecular Weight1472.08 g/mol
Exact Mass1468.27
IUPAC Name(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
SMILESC.NCc1ccc2[nH]cc(Cl)c2c1F.O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/2C25H17Cl2FN4O.C16H11ClN2O2.C9H8ClFN2.CH4/c2*26-18-9-17-7-14(1-3-21(17)30-12-18)8-19-10-15(5-6-29-19)25(33)32-11-16-2-4-22-23(24(16)28)20(27)13-31-22;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;/h2*1-7,9-10,12-13,31H,8,11H2,(H,32,33);1-5,7-9H,6H2,(H,20,21);1-2,4,13H,3,12H2;1H4
InChIKeySIRBHUGYVADXAZ-UHFFFAOYSA-N
XLogP18.78
TPSA246.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.08
LogP ≤ 518.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane?
The IUPAC name of (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane (CID 160846159) is (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane.
What is the SMILES notation for (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane?
The canonical SMILES for (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane is C.NCc1ccc2[nH]cc(Cl)c2c1F.O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane?
The InChIKey is SIRBHUGYVADXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H17Cl2FN4O.C16H11ClN2O2.C9H8ClFN2.CH4/c2*26-18-9-17-7-14(1-3-21(17)30-12-18)8-19-10-15(5-6-29-19)25(33)32-11-16-2-4-22-23(24(16)28)20(27)13-31-22;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;/h2*1-7,9-10,12-13,31H,8,11H2,(H,32,33);1-5,7-9H,6H2,(H,20,21);1-2,4,13H,3,12H2;1H4.
What are the key properties of (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane?
(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane has a molecular weight of 1472.08 g/mol, XLogP of 18.78, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane is sourced from PubChem (CID 160846159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).