N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine

C24H20ClFN4 — CID 90797589

IUPACN-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine
SMILESCc1ccc(F)c(Cl)c1CN(C)n1ccc2ccc(-c3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C24H20ClFN4/c1-15-3-7-21(26)24(25)20(15)14-29(2)30-10-9-16-4-5-18(12-23(16)30)17-6-8-22-19(11-17)13-27-28-22/h3-13H,14H2,1-2H3,(H,27,28)
InChIKeyKKGBDPRNYVEDMQ-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.05
Rot. Bonds4

About N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine

N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine (PubChem CID 90797589) has the molecular formula C24H20ClFN4 and a molecular weight of 418.90 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine
PubChem CID90797589
Molecular FormulaC24H20ClFN4
Molecular Weight418.90 g/mol
Exact Mass418.14
IUPAC NameN-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine
SMILESCc1ccc(F)c(Cl)c1CN(C)n1ccc2ccc(-c3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C24H20ClFN4/c1-15-3-7-21(26)24(25)20(15)14-29(2)30-10-9-16-4-5-18(12-23(16)30)17-6-8-22-19(11-17)13-27-28-22/h3-13H,14H2,1-2H3,(H,27,28)
InChIKeyKKGBDPRNYVEDMQ-UHFFFAOYSA-N
XLogP6.05
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine?
The IUPAC name of N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine (CID 90797589) is N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine is Cc1ccc(F)c(Cl)c1CN(C)n1ccc2ccc(-c3ccc4[nH]ncc4c3)cc21.
What is the InChIKey of N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine?
The InChIKey is KKGBDPRNYVEDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4/c1-15-3-7-21(26)24(25)20(15)14-29(2)30-10-9-16-4-5-18(12-23(16)30)17-6-8-22-19(11-17)13-27-28-22/h3-13H,14H2,1-2H3,(H,27,28).
What are the key properties of N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine?
N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine has a molecular weight of 418.90 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoro-6-methylphenyl)methyl]-6-(1H-indazol-5-yl)-N-methylindol-1-amine is sourced from PubChem (CID 90797589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).