N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide

C25H30ClFN4O — CID 130431315

IUPACN-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
SMILESCCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIInChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m1/s1
InChIKeyOTSVAHKQZLNXPN-HXUWFJFHSA-N
MW456.99 g/mol
LogP4.66
Rot. Bonds8

About N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide

N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide (PubChem CID 130431315) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
PubChem CID130431315
Molecular FormulaC25H30ClFN4O
Molecular Weight456.99 g/mol
Exact Mass456.21
IUPAC NameN-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
SMILESCCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIInChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m1/s1
InChIKeyOTSVAHKQZLNXPN-HXUWFJFHSA-N
XLogP4.66
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide (CID 130431315) is N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide is CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl.
What is the InChIKey of N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide?
The InChIKey is OTSVAHKQZLNXPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide?
N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide has a molecular weight of 456.99 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130431315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).