1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol

C28H29FN2O — CID 139331404

IUPAC1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
SMILESCc1ccccc1-c1c(F)c2cc(O)ccc2n1Cc1ccc(CCNCC2CC2)cc1
InChIInChI=1S/C28H29FN2O/c1-19-4-2-3-5-24(19)28-27(29)25-16-23(32)12-13-26(25)31(28)18-22-10-6-20(7-11-22)14-15-30-17-21-8-9-21/h2-7,10-13,16,21,30,32H,8-9,14-15,17-18H2,1H3
InChIKeyMMKXRWZLZCDVJP-UHFFFAOYSA-N
MW428.55 g/mol
LogP6.05
Rot. Bonds8

About 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol

1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol (PubChem CID 139331404) has the molecular formula C28H29FN2O and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol.

Molecular Properties

Compound Name1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
PubChem CID139331404
Molecular FormulaC28H29FN2O
Molecular Weight428.55 g/mol
Exact Mass428.23
IUPAC Name1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
SMILESCc1ccccc1-c1c(F)c2cc(O)ccc2n1Cc1ccc(CCNCC2CC2)cc1
InChIInChI=1S/C28H29FN2O/c1-19-4-2-3-5-24(19)28-27(29)25-16-23(32)12-13-26(25)31(28)18-22-10-6-20(7-11-22)14-15-30-17-21-8-9-21/h2-7,10-13,16,21,30,32H,8-9,14-15,17-18H2,1H3
InChIKeyMMKXRWZLZCDVJP-UHFFFAOYSA-N
XLogP6.05
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol?
The IUPAC name of 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol (CID 139331404) is 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol.
What is the SMILES notation for 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol?
The canonical SMILES for 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol is Cc1ccccc1-c1c(F)c2cc(O)ccc2n1Cc1ccc(CCNCC2CC2)cc1.
What is the InChIKey of 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol?
The InChIKey is MMKXRWZLZCDVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O/c1-19-4-2-3-5-24(19)28-27(29)25-16-23(32)12-13-26(25)31(28)18-22-10-6-20(7-11-22)14-15-30-17-21-8-9-21/h2-7,10-13,16,21,30,32H,8-9,14-15,17-18H2,1H3.
What are the key properties of 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol?
1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol has a molecular weight of 428.55 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol is sourced from PubChem (CID 139331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).