(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol

C25H32ClNO2 — CID 69347354

IUPAC(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
SMILESC[C@@H](CN1CC[C@]2(C)[C@@H]1Cc1c(O)ccc(Cl)c1C2(C)C)OCc1ccccc1
InChIInChI=1S/C25H32ClNO2/c1-17(29-16-18-8-6-5-7-9-18)15-27-13-12-25(4)22(27)14-19-21(28)11-10-20(26)23(19)24(25,2)3/h5-11,17,22,28H,12-16H2,1-4H3/t17-,22-,25+/m0/s1
InChIKeyWSLGPWWHLKWMSO-QOKIKDITSA-N
MW413.99 g/mol
LogP5.57
Rot. Bonds5

About (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol

(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol (PubChem CID 69347354) has the molecular formula C25H32ClNO2 and a molecular weight of 413.99 g/mol. Its IUPAC name is (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol.

Molecular Properties

Compound Name(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
PubChem CID69347354
Molecular FormulaC25H32ClNO2
Molecular Weight413.99 g/mol
Exact Mass413.21
IUPAC Name(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
SMILESC[C@@H](CN1CC[C@]2(C)[C@@H]1Cc1c(O)ccc(Cl)c1C2(C)C)OCc1ccccc1
InChIInChI=1S/C25H32ClNO2/c1-17(29-16-18-8-6-5-7-9-18)15-27-13-12-25(4)22(27)14-19-21(28)11-10-20(26)23(19)24(25,2)3/h5-11,17,22,28H,12-16H2,1-4H3/t17-,22-,25+/m0/s1
InChIKeyWSLGPWWHLKWMSO-QOKIKDITSA-N
XLogP5.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
The IUPAC name of (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol (CID 69347354) is (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol.
What is the SMILES notation for (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
The canonical SMILES for (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol is C[C@@H](CN1CC[C@]2(C)[C@@H]1Cc1c(O)ccc(Cl)c1C2(C)C)OCc1ccccc1.
What is the InChIKey of (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
The InChIKey is WSLGPWWHLKWMSO-QOKIKDITSA-N. The full InChI is InChI=1S/C25H32ClNO2/c1-17(29-16-18-8-6-5-7-9-18)15-27-13-12-25(4)22(27)14-19-21(28)11-10-20(26)23(19)24(25,2)3/h5-11,17,22,28H,12-16H2,1-4H3/t17-,22-,25+/m0/s1.
What are the key properties of (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol has a molecular weight of 413.99 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol is sourced from PubChem (CID 69347354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).