(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C27H30ClFN4O2 — CID 93077012

IUPAC(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C27H30ClFN4O2/c1-18(26(34)33-14-12-31(13-15-33)23-5-3-22(29)4-6-23)19-8-10-32(11-9-19)27(35)25-17-20-16-21(28)2-7-24(20)30-25/h2-7,16-19,30H,8-15H2,1H3/t18-/m0/s1
InChIKeyIQUDDJDBWSYNLK-SFHVURJKSA-N
MW497.01 g/mol
LogP4.80
Rot. Bonds4

About (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 93077012) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID93077012
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C27H30ClFN4O2/c1-18(26(34)33-14-12-31(13-15-33)23-5-3-22(29)4-6-23)19-8-10-32(11-9-19)27(35)25-17-20-16-21(28)2-7-24(20)30-25/h2-7,16-19,30H,8-15H2,1H3/t18-/m0/s1
InChIKeyIQUDDJDBWSYNLK-SFHVURJKSA-N
XLogP4.80
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 50816816
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93077023
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 46376388
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 50816910
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 93077007
N-benzyl-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 46376376
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93077025
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide
CID 93077018
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 92879920
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]propanamide
CID 93077047
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]propanamide
CID 93077045
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 50816860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 93077012) is (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is IQUDDJDBWSYNLK-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-18(26(34)33-14-12-31(13-15-33)23-5-3-22(29)4-6-23)19-8-10-32(11-9-19)27(35)25-17-20-16-21(28)2-7-24(20)30-25/h2-7,16-19,30H,8-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 497.01 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93077012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).