3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole

C33H55N3 — CID 118586954

IUPAC3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole
SMILESC1CCC2CC(N3C4CCCCC4C4CCCC(C5CNC6C(C5)NC5CCCCC56)C43)CCC2C1
InChIInChI=1S/C33H55N3/c1-2-9-22-18-24(17-16-21(22)8-1)36-31-15-6-4-10-26(31)27-13-7-12-25(33(27)36)23-19-30-32(34-20-23)28-11-3-5-14-29(28)35-30/h21-35H,1-20H2
InChIKeyZRRMUERVPGNGIR-UHFFFAOYSA-N
MW493.82 g/mol
LogP6.51
Rot. Bonds2

About 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole

3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole (PubChem CID 118586954) has the molecular formula C33H55N3 and a molecular weight of 493.82 g/mol. Its IUPAC name is 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole
PubChem CID118586954
Molecular FormulaC33H55N3
Molecular Weight493.82 g/mol
Exact Mass493.44
IUPAC Name3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole
SMILESC1CCC2CC(N3C4CCCCC4C4CCCC(C5CNC6C(C5)NC5CCCCC56)C43)CCC2C1
InChIInChI=1S/C33H55N3/c1-2-9-22-18-24(17-16-21(22)8-1)36-31-15-6-4-10-26(31)27-13-7-12-25(33(27)36)23-19-30-32(34-20-23)28-11-3-5-14-29(28)35-30/h21-35H,1-20H2
InChIKeyZRRMUERVPGNGIR-UHFFFAOYSA-N
XLogP6.51
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole?
The IUPAC name of 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole (CID 118586954) is 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole.
What is the SMILES notation for 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole?
The canonical SMILES for 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole is C1CCC2CC(N3C4CCCCC4C4CCCC(C5CNC6C(C5)NC5CCCCC56)C43)CCC2C1.
What is the InChIKey of 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole?
The InChIKey is ZRRMUERVPGNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3/c1-2-9-22-18-24(17-16-21(22)8-1)36-31-15-6-4-10-26(31)27-13-7-12-25(33(27)36)23-19-30-32(34-20-23)28-11-3-5-14-29(28)35-30/h21-35H,1-20H2.
What are the key properties of 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole?
3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole has a molecular weight of 493.82 g/mol, XLogP of 6.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole is sourced from PubChem (CID 118586954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).