5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole

C24H22ClNO3 — CID 122183348

IUPAC5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
SMILESCOc1cc(Cc2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)cc(OC)c1OC
InChIInChI=1S/C24H22ClNO3/c1-27-21-12-15(13-22(28-2)24(21)29-3)11-19-18-14-17(25)9-10-20(18)26-23(19)16-7-5-4-6-8-16/h4-10,12-14,26H,11H2,1-3H3
InChIKeyMWGGLRKYTPDHKC-UHFFFAOYSA-N
MW407.90 g/mol
LogP6.10
Rot. Bonds6

About 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole

5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole (PubChem CID 122183348) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
PubChem CID122183348
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
SMILESCOc1cc(Cc2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)cc(OC)c1OC
InChIInChI=1S/C24H22ClNO3/c1-27-21-12-15(13-22(28-2)24(21)29-3)11-19-18-14-17(25)9-10-20(18)26-23(19)16-7-5-4-6-8-16/h4-10,12-14,26H,11H2,1-3H3
InChIKeyMWGGLRKYTPDHKC-UHFFFAOYSA-N
XLogP6.10
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
The IUPAC name of 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole (CID 122183348) is 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole.
What is the SMILES notation for 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
The canonical SMILES for 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole is COc1cc(Cc2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)cc(OC)c1OC.
What is the InChIKey of 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
The InChIKey is MWGGLRKYTPDHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-27-21-12-15(13-22(28-2)24(21)29-3)11-19-18-14-17(25)9-10-20(18)26-23(19)16-7-5-4-6-8-16/h4-10,12-14,26H,11H2,1-3H3.
What are the key properties of 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole has a molecular weight of 407.90 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole is sourced from PubChem (CID 122183348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).