(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate

C29H32N4O3 — CID 612651

IUPAC(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate
SMILESCN1CCC2(C)c3cc(OC(=O)N(Cc4ccccc4)C(=O)NCc4ccccc4)ccc3N(C)C12
InChIInChI=1S/C29H32N4O3/c1-29-16-17-31(2)26(29)32(3)25-15-14-23(18-24(25)29)36-28(35)33(20-22-12-8-5-9-13-22)27(34)30-19-21-10-6-4-7-11-21/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,30,34)
InChIKeyFPHISHSQBDIGAD-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.97
Rot. Bonds5

About (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate

(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate (PubChem CID 612651) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate.

Molecular Properties

Compound Name(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate
PubChem CID612651
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate
SMILESCN1CCC2(C)c3cc(OC(=O)N(Cc4ccccc4)C(=O)NCc4ccccc4)ccc3N(C)C12
InChIInChI=1S/C29H32N4O3/c1-29-16-17-31(2)26(29)32(3)25-15-14-23(18-24(25)29)36-28(35)33(20-22-12-8-5-9-13-22)27(34)30-19-21-10-6-4-7-11-21/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,30,34)
InChIKeyFPHISHSQBDIGAD-UHFFFAOYSA-N
XLogP4.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate?
The IUPAC name of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate (CID 612651) is (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate.
What is the SMILES notation for (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate?
The canonical SMILES for (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate is CN1CCC2(C)c3cc(OC(=O)N(Cc4ccccc4)C(=O)NCc4ccccc4)ccc3N(C)C12.
What is the InChIKey of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate?
The InChIKey is FPHISHSQBDIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29-16-17-31(2)26(29)32(3)25-15-14-23(18-24(25)29)36-28(35)33(20-22-12-8-5-9-13-22)27(34)30-19-21-10-6-4-7-11-21/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,30,34).
What are the key properties of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate?
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate has a molecular weight of 484.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate is sourced from PubChem (CID 612651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).