N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide

C28H27F2N3O — CID 158025790

IUPACN-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESNC[C@@H]1CC[C@H](CNC(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H27F2N3O/c29-22-8-3-19(4-9-22)21-7-12-24-25(14-21)33-27(26(24)20-5-10-23(30)11-6-20)28(34)32-16-18-2-1-17(13-18)15-31/h3-12,14,17-18,33H,1-2,13,15-16,31H2,(H,32,34)/t17-,18+/m1/s1
InChIKeyUXBIOYMAMWBIRK-MSOLQXFVSA-N
MW459.54 g/mol
LogP5.88
Rot. Bonds6

About N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide

N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide (PubChem CID 158025790) has the molecular formula C28H27F2N3O and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
PubChem CID158025790
Molecular FormulaC28H27F2N3O
Molecular Weight459.54 g/mol
Exact Mass459.21
IUPAC NameN-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESNC[C@@H]1CC[C@H](CNC(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H27F2N3O/c29-22-8-3-19(4-9-22)21-7-12-24-25(14-21)33-27(26(24)20-5-10-23(30)11-6-20)28(34)32-16-18-2-1-17(13-18)15-31/h3-12,14,17-18,33H,1-2,13,15-16,31H2,(H,32,34)/t17-,18+/m1/s1
InChIKeyUXBIOYMAMWBIRK-MSOLQXFVSA-N
XLogP5.88
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide (CID 158025790) is N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide is NC[C@@H]1CC[C@H](CNC(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2-c2ccc(F)cc2)C1.
What is the InChIKey of N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The InChIKey is UXBIOYMAMWBIRK-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H27F2N3O/c29-22-8-3-19(4-9-22)21-7-12-24-25(14-21)33-27(26(24)20-5-10-23(30)11-6-20)28(34)32-16-18-2-1-17(13-18)15-31/h3-12,14,17-18,33H,1-2,13,15-16,31H2,(H,32,34)/t17-,18+/m1/s1.
What are the key properties of N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 158025790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).