tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate

C33H35NO4 — CID 24806308

IUPACtert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(COCc2ccccc2)=C(COCc2ccccc2)[C@H]2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C33H35NO4/c1-33(2,3)38-32(35)34-30(23-37-21-25-14-8-5-9-15-25)29(22-36-20-24-12-6-4-7-13-24)28-19-18-26-16-10-11-17-27(26)31(28)34/h4-19,28,31H,20-23H2,1-3H3/t28-,31-/m1/s1
InChIKeyFTCZYQXPTISPEU-GRKNLSHJSA-N
MW509.65 g/mol
LogP7.31
Rot. Bonds8

About tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate

tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate (PubChem CID 24806308) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate
PubChem CID24806308
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Nametert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(COCc2ccccc2)=C(COCc2ccccc2)[C@H]2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C33H35NO4/c1-33(2,3)38-32(35)34-30(23-37-21-25-14-8-5-9-15-25)29(22-36-20-24-12-6-4-7-13-24)28-19-18-26-16-10-11-17-27(26)31(28)34/h4-19,28,31H,20-23H2,1-3H3/t28-,31-/m1/s1
InChIKeyFTCZYQXPTISPEU-GRKNLSHJSA-N
XLogP7.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate (CID 24806308) is tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate is CC(C)(C)OC(=O)N1C(COCc2ccccc2)=C(COCc2ccccc2)[C@H]2C=Cc3ccccc3[C@H]21.
What is the InChIKey of tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate?
The InChIKey is FTCZYQXPTISPEU-GRKNLSHJSA-N. The full InChI is InChI=1S/C33H35NO4/c1-33(2,3)38-32(35)34-30(23-37-21-25-14-8-5-9-15-25)29(22-36-20-24-12-6-4-7-13-24)28-19-18-26-16-10-11-17-27(26)31(28)34/h4-19,28,31H,20-23H2,1-3H3/t28-,31-/m1/s1.
What are the key properties of tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate?
tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate is sourced from PubChem (CID 24806308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).