(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone

C21H20ClFN2O3 — CID 110164518

IUPAC(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1
InChIInChI=1S/C21H20ClFN2O3/c22-14-5-6-16-13(11-14)12-17(24-16)21(27)25-9-7-18(26)20(8-10-25)28-19-4-2-1-3-15(19)23/h1-6,11-12,18,20,24,26H,7-10H2/t18-,20-/m0/s1
InChIKeyGJFVGOPFWDTKDC-ICSRJNTNSA-N
MW402.85 g/mol
LogP4.00
Rot. Bonds3

About (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone (PubChem CID 110164518) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
PubChem CID110164518
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1
InChIInChI=1S/C21H20ClFN2O3/c22-14-5-6-16-13(11-14)12-17(24-16)21(27)25-9-7-18(26)20(8-10-25)28-19-4-2-1-3-15(19)23/h1-6,11-12,18,20,24,26H,7-10H2/t18-,20-/m0/s1
InChIKeyGJFVGOPFWDTKDC-ICSRJNTNSA-N
XLogP4.00
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone
CID 110164573
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(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
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(5-chloro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918
(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 122421163
[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 33367407
(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-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 50816816
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93077012
(5-fluoro-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581642
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone (CID 110164518) is (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone is O=C(c1cc2cc(Cl)ccc2[nH]1)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
The InChIKey is GJFVGOPFWDTKDC-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c22-14-5-6-16-13(11-14)12-17(24-16)21(27)25-9-7-18(26)20(8-10-25)28-19-4-2-1-3-15(19)23/h1-6,11-12,18,20,24,26H,7-10H2/t18-,20-/m0/s1.
What are the key properties of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone has a molecular weight of 402.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 110164518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).