[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C24H26ClFN4O — CID 56839963

IUPAC[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(C[C@@H]2CCCN2)c2cc(Cl)ccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H26ClFN4O/c25-17-7-8-19-20(16-30(23(19)14-17)15-18-4-3-9-27-18)24(31)29-12-10-28(11-13-29)22-6-2-1-5-21(22)26/h1-2,5-8,14,16,18,27H,3-4,9-13,15H2/t18-/m0/s1
InChIKeySYCJKOIZXSFKLO-SFHVURJKSA-N
MW440.95 g/mol
LogP4.15
Rot. Bonds4

About [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 56839963) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID56839963
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(C[C@@H]2CCCN2)c2cc(Cl)ccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H26ClFN4O/c25-17-7-8-19-20(16-30(23(19)14-17)15-18-4-3-9-27-18)24(31)29-12-10-28(11-13-29)22-6-2-1-5-21(22)26/h1-2,5-8,14,16,18,27H,3-4,9-13,15H2/t18-/m0/s1
InChIKeySYCJKOIZXSFKLO-SFHVURJKSA-N
XLogP4.15
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 46898555
[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 69014501
N-[2-[6-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]indol-1-yl]ethyl]ethanesulfonamide
CID 90919643
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-ylmethanone;dihydrochloride
CID 25001925
1-(2-fluorophenyl)-4-[[(2R)-pyrrolidin-2-yl]methyl]piperazine
CID 93355113
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetaldehyde;hydrochloride
CID 87470632
5-chloro-N,N-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole-3-carboxamide
CID 162488436
[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657538
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119771317
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 60510749
N-(2-aminoethyl)-2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetamide
CID 59429610

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 56839963) is [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cn(C[C@@H]2CCCN2)c2cc(Cl)ccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is SYCJKOIZXSFKLO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c25-17-7-8-19-20(16-30(23(19)14-17)15-18-4-3-9-27-18)24(31)29-12-10-28(11-13-29)22-6-2-1-5-21(22)26/h1-2,5-8,14,16,18,27H,3-4,9-13,15H2/t18-/m0/s1.
What are the key properties of [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 440.95 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56839963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).