N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide

C29H26FN5O2 — CID 170007439

IUPACN-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(C(=O)NC5CC5)n[nH]c4c3)cc12)c1cccc(F)c1
InChIInChI=1S/C29H26FN5O2/c1-16(17-4-3-5-20(30)12-17)31-28(36)24-15-35(2)26-11-7-18(13-23(24)26)19-6-10-22-25(14-19)33-34-27(22)29(37)32-21-8-9-21/h3-7,10-16,21H,8-9H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)/t16-/m0/s1
InChIKeyCBUOTIVMJSUFBO-INIZCTEOSA-N
MW495.56 g/mol
LogP5.24
Rot. Bonds6

About N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide

N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide (PubChem CID 170007439) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide
PubChem CID170007439
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC NameN-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(C(=O)NC5CC5)n[nH]c4c3)cc12)c1cccc(F)c1
InChIInChI=1S/C29H26FN5O2/c1-16(17-4-3-5-20(30)12-17)31-28(36)24-15-35(2)26-11-7-18(13-23(24)26)19-6-10-22-25(14-19)33-34-27(22)29(37)32-21-8-9-21/h3-7,10-16,21H,8-9H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)/t16-/m0/s1
InChIKeyCBUOTIVMJSUFBO-INIZCTEOSA-N
XLogP5.24
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide (CID 170007439) is N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide is C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(C(=O)NC5CC5)n[nH]c4c3)cc12)c1cccc(F)c1.
What is the InChIKey of N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide?
The InChIKey is CBUOTIVMJSUFBO-INIZCTEOSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-16(17-4-3-5-20(30)12-17)31-28(36)24-15-35(2)26-11-7-18(13-23(24)26)19-6-10-22-25(14-19)33-34-27(22)29(37)32-21-8-9-21/h3-7,10-16,21H,8-9H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)/t16-/m0/s1.
What are the key properties of N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide?
N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[3-[[(1S)-1-(3-fluorophenyl)ethyl]carbamoyl]-1-methylindol-5-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 170007439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).