1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole

C34H31FN2O — CID 57203849

IUPAC1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESCN1CCC[C@H]1Cc1cc2cc(F)ccc2n1[C@H]1c2ccccc2Oc2cccc(Cc3ccccc3)c21
InChIInChI=1S/C34H31FN2O/c1-36-18-8-12-27(36)22-28-21-25-20-26(35)16-17-30(25)37(28)34-29-13-5-6-14-31(29)38-32-15-7-11-24(33(32)34)19-23-9-3-2-4-10-23/h2-7,9-11,13-17,20-21,27,34H,8,12,18-19,22H2,1H3/t27-,34-/m0/s1
InChIKeyZRVXEYKAJBJBRA-FOPBOCKXSA-N
MW502.63 g/mol
LogP7.75
Rot. Bonds5

About 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole

1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole (PubChem CID 57203849) has the molecular formula C34H31FN2O and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole.

Molecular Properties

Compound Name1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
PubChem CID57203849
Molecular FormulaC34H31FN2O
Molecular Weight502.63 g/mol
Exact Mass502.24
IUPAC Name1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESCN1CCC[C@H]1Cc1cc2cc(F)ccc2n1[C@H]1c2ccccc2Oc2cccc(Cc3ccccc3)c21
InChIInChI=1S/C34H31FN2O/c1-36-18-8-12-27(36)22-28-21-25-20-26(35)16-17-30(25)37(28)34-29-13-5-6-14-31(29)38-32-15-7-11-24(33(32)34)19-23-9-3-2-4-10-23/h2-7,9-11,13-17,20-21,27,34H,8,12,18-19,22H2,1H3/t27-,34-/m0/s1
InChIKeyZRVXEYKAJBJBRA-FOPBOCKXSA-N
XLogP7.75
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
The IUPAC name of 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole (CID 57203849) is 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole.
What is the SMILES notation for 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
The canonical SMILES for 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole is CN1CCC[C@H]1Cc1cc2cc(F)ccc2n1[C@H]1c2ccccc2Oc2cccc(Cc3ccccc3)c21.
What is the InChIKey of 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
The InChIKey is ZRVXEYKAJBJBRA-FOPBOCKXSA-N. The full InChI is InChI=1S/C34H31FN2O/c1-36-18-8-12-27(36)22-28-21-25-20-26(35)16-17-30(25)37(28)34-29-13-5-6-14-31(29)38-32-15-7-11-24(33(32)34)19-23-9-3-2-4-10-23/h2-7,9-11,13-17,20-21,27,34H,8,12,18-19,22H2,1H3/t27-,34-/m0/s1.
What are the key properties of 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole has a molecular weight of 502.63 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-1-benzyl-9H-xanthen-9-yl]-5-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole is sourced from PubChem (CID 57203849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).