2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide

C25H21ClFN5O2 — CID 66612487

IUPAC2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cc(-c3ccc(F)c(Cl)c3)nc12
InChIInChI=1S/C25H21ClFN5O2/c1-31-10-15-8-14(31)11-32(15)25(34)13-2-4-16-21(7-13)30-23-17(24(28)33)9-20(29-22(16)23)12-3-5-19(27)18(26)6-12/h2-7,9,14-15,30H,8,10-11H2,1H3,(H2,28,33)/t14-,15-/m0/s1
InChIKeyFYBHXVBCXPLHCZ-GJZGRUSLSA-N
MW477.93 g/mol
LogP3.80
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide

2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 66612487) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide
PubChem CID66612487
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cc(-c3ccc(F)c(Cl)c3)nc12
InChIInChI=1S/C25H21ClFN5O2/c1-31-10-15-8-14(31)11-32(15)25(34)13-2-4-16-21(7-13)30-23-17(24(28)33)9-20(29-22(16)23)12-3-5-19(27)18(26)6-12/h2-7,9,14-15,30H,8,10-11H2,1H3,(H2,28,33)/t14-,15-/m0/s1
InChIKeyFYBHXVBCXPLHCZ-GJZGRUSLSA-N
XLogP3.80
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide with MolForge

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Related Compounds

4-(2-Chlorophenyl)-7-[(4-Methylpiperazin-1-Yl)carbonyl]-9h-Carbazole-1-Carboxamide
CID 91885524
3-(3,4-dichlorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 66606401
4-(3-chlorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191230
4-(4-chlorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191232
4-(3,4-dichlorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191236
4-(2,3-dichlorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191237
4-(3-chloro-2-methylphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191239
2-(3-chlorophenyl)-8-(morpholin-4-ylmethyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604266
7-[(4-tert-butylpiperazin-1-yl)methyl]-2-(3-chlorophenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604718
2-(3-chlorophenyl)-7-(4-methylpiperazin-1-yl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604983
US10266491, Example 182
CID 130362458
US10266491, Example 183
CID 130362613

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide (CID 66612487) is 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide is CN1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cc(-c3ccc(F)c(Cl)c3)nc12.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
The InChIKey is FYBHXVBCXPLHCZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-31-10-15-8-14(31)11-32(15)25(34)13-2-4-16-21(7-13)30-23-17(24(28)33)9-20(29-22(16)23)12-3-5-19(27)18(26)6-12/h2-7,9,14-15,30H,8,10-11H2,1H3,(H2,28,33)/t14-,15-/m0/s1.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide?
2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 477.93 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 66612487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).