(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone

C22H23ClN2O4 — CID 110164573

IUPAC(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone
SMILESCOc1cccc(O[C@H]2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC[C@@H]2O)c1
InChIInChI=1S/C22H23ClN2O4/c1-28-16-3-2-4-17(13-16)29-21-8-10-25(9-7-20(21)26)22(27)19-12-14-11-15(23)5-6-18(14)24-19/h2-6,11-13,20-21,24,26H,7-10H2,1H3/t20-,21-/m0/s1
InChIKeyQJACLPHTALPIAH-SFTDATJTSA-N
MW414.89 g/mol
LogP3.87
Rot. Bonds4

About (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone (PubChem CID 110164573) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone
PubChem CID110164573
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone
SMILESCOc1cccc(O[C@H]2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC[C@@H]2O)c1
InChIInChI=1S/C22H23ClN2O4/c1-28-16-3-2-4-17(13-16)29-21-8-10-25(9-7-20(21)26)22(27)19-12-14-11-15(23)5-6-18(14)24-19/h2-6,11-13,20-21,24,26H,7-10H2,1H3/t20-,21-/m0/s1
InChIKeyQJACLPHTALPIAH-SFTDATJTSA-N
XLogP3.87
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
CID 110164518
[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 33367407
(5-chloro-1H-indol-2-yl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 86889363
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
(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
[4-(4-chlorophenoxy)piperidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 67170444
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 93077007
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208
1-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 53013265
(3,4-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013211
(6-chloro-1H-indol-2-yl)-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 75447446

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone (CID 110164573) is (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone is COc1cccc(O[C@H]2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC[C@@H]2O)c1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone?
The InChIKey is QJACLPHTALPIAH-SFTDATJTSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-28-16-3-2-4-17(13-16)29-21-8-10-25(9-7-20(21)26)22(27)19-12-14-11-15(23)5-6-18(14)24-19/h2-6,11-13,20-21,24,26H,7-10H2,1H3/t20-,21-/m0/s1.
What are the key properties of (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone has a molecular weight of 414.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone is sourced from PubChem (CID 110164573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).