[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone

C25H21ClN2O4 — CID 137000331

IUPAC[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(C5(CO)CC5)cc4)cc23)cn1
InChIInChI=1S/C25H21ClN2O4/c1-32-21-7-4-15(12-27-21)23(30)22-18-10-17(19(26)11-20(18)28-24(22)31)14-2-5-16(6-3-14)25(13-29)8-9-25/h2-7,10-12,28-29,31H,8-9,13H2,1H3
InChIKeyAOKALMPWGQTFNK-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.85
Rot. Bonds6

About [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone

[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 137000331) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID137000331
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(C5(CO)CC5)cc4)cc23)cn1
InChIInChI=1S/C25H21ClN2O4/c1-32-21-7-4-15(12-27-21)23(30)22-18-10-17(19(26)11-20(18)28-24(22)31)14-2-5-16(6-3-14)25(13-29)8-9-25/h2-7,10-12,28-29,31H,8-9,13H2,1H3
InChIKeyAOKALMPWGQTFNK-UHFFFAOYSA-N
XLogP4.85
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(5-methoxy-2-pyridinyl)methanone
CID 137000426
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid
CID 71767830
[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 137000312
[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 136963003
4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 137000338
[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone
CID 137000390
1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone
CID 137484119
CID 175955110
CID 175955110
ethyl 2-[3-[7-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-oxo-1H-quinolin-3-yl]phenyl]acetate
CID 162354388
3-hydroxy-4-(6-methoxy-3-pyridinyl)benzoic acid
CID 114103385
2-[1-(6-methoxy-3-pyridinyl)cyclopropyl]acetamide
CID 139882127
N-cyclopropyl-N-(2-hydroxyethyl)-6-methoxypyridine-3-carboxamide
CID 43577386

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone (CID 137000331) is [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(C5(CO)CC5)cc4)cc23)cn1.
What is the InChIKey of [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is AOKALMPWGQTFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-32-21-7-4-15(12-27-21)23(30)22-18-10-17(19(26)11-20(18)28-24(22)31)14-2-5-16(6-3-14)25(13-29)8-9-25/h2-7,10-12,28-29,31H,8-9,13H2,1H3.
What are the key properties of [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone?
[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 448.91 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 137000331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).