(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

C28H30N2O3 — CID 92606049

IUPAC(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCc1[nH]c2ccccc2c1[C@@H](O)CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2
InChIInChI=1S/C28H30N2O3/c1-18-26(21-8-4-5-9-23(21)29-18)25(32)17-30-14-12-28(13-15-30)16-24(31)22-11-10-19-6-2-3-7-20(19)27(22)33-28/h2-11,24-25,29,31-32H,12-17H2,1H3/t24-,25-/m0/s1
InChIKeySNFHUXMLVXTTSW-DQEYMECFSA-N
MW442.56 g/mol
LogP5.01
Rot. Bonds3

About (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (PubChem CID 92606049) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
PubChem CID92606049
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCc1[nH]c2ccccc2c1[C@@H](O)CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2
InChIInChI=1S/C28H30N2O3/c1-18-26(21-8-4-5-9-23(21)29-18)25(32)17-30-14-12-28(13-15-30)16-24(31)22-11-10-19-6-2-3-7-20(19)27(22)33-28/h2-11,24-25,29,31-32H,12-17H2,1H3/t24-,25-/m0/s1
InChIKeySNFHUXMLVXTTSW-DQEYMECFSA-N
XLogP5.01
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol 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 (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (CID 92606049) is (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2.
What is the InChIKey of (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The InChIKey is SNFHUXMLVXTTSW-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-26(21-8-4-5-9-23(21)29-18)25(32)17-30-14-12-28(13-15-30)16-24(31)22-11-10-19-6-2-3-7-20(19)27(22)33-28/h2-11,24-25,29,31-32H,12-17H2,1H3/t24-,25-/m0/s1.
What are the key properties of (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol has a molecular weight of 442.56 g/mol, XLogP of 5.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 92606049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).