[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone

C28H24ClN3O3 — CID 137000390

IUPAC[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone
SMILESCn1ccc2cc(C(=O)c3c(O)[nH]c4cc(Cl)c(-c5ccc(N6CCC(O)C6)cc5)cc34)ccc21
InChIInChI=1S/C28H24ClN3O3/c1-31-10-8-17-12-18(4-7-25(17)31)27(34)26-22-13-21(23(29)14-24(22)30-28(26)35)16-2-5-19(6-3-16)32-11-9-20(33)15-32/h2-8,10,12-14,20,30,33,35H,9,11,15H2,1H3
InChIKeyCUMQLQWFWAMKME-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.49
Rot. Bonds4

About [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone

[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone (PubChem CID 137000390) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone.

Molecular Properties

Compound Name[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone
PubChem CID137000390
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone
SMILESCn1ccc2cc(C(=O)c3c(O)[nH]c4cc(Cl)c(-c5ccc(N6CCC(O)C6)cc5)cc34)ccc21
InChIInChI=1S/C28H24ClN3O3/c1-31-10-8-17-12-18(4-7-25(17)31)27(34)26-22-13-21(23(29)14-24(22)30-28(26)35)16-2-5-19(6-3-16)32-11-9-20(33)15-32/h2-8,10,12-14,20,30,33,35H,9,11,15H2,1H3
InChIKeyCUMQLQWFWAMKME-UHFFFAOYSA-N
XLogP5.49
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone?
The IUPAC name of [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone (CID 137000390) is [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone.
What is the SMILES notation for [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone?
The canonical SMILES for [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone is Cn1ccc2cc(C(=O)c3c(O)[nH]c4cc(Cl)c(-c5ccc(N6CCC(O)C6)cc5)cc34)ccc21.
What is the InChIKey of [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone?
The InChIKey is CUMQLQWFWAMKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-31-10-8-17-12-18(4-7-25(17)31)27(34)26-22-13-21(23(29)14-24(22)30-28(26)35)16-2-5-19(6-3-16)32-11-9-20(33)15-32/h2-8,10,12-14,20,30,33,35H,9,11,15H2,1H3.
What are the key properties of [6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone?
[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone has a molecular weight of 485.97 g/mol, XLogP of 5.49, 4 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-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone is sourced from PubChem (CID 137000390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).