methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate

C20H17N3O2 — CID 171060076

IUPACmethyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate
SMILESCOC(=O)C12NCCC3(C=Nc4ccccc43)C1=Nc1ccccc12
InChIInChI=1S/C20H17N3O2/c1-25-18(24)20-14-7-3-5-9-16(14)23-17(20)19(10-11-22-20)12-21-15-8-4-2-6-13(15)19/h2-9,12,22H,10-11H2,1H3
InChIKeyDDSAJWKESWRZOP-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.79
Rot. Bonds1

About methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate

methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate (PubChem CID 171060076) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate.

Molecular Properties

Compound Namemethyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate
PubChem CID171060076
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namemethyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate
SMILESCOC(=O)C12NCCC3(C=Nc4ccccc43)C1=Nc1ccccc12
InChIInChI=1S/C20H17N3O2/c1-25-18(24)20-14-7-3-5-9-16(14)23-17(20)19(10-11-22-20)12-21-15-8-4-2-6-13(15)19/h2-9,12,22H,10-11H2,1H3
InChIKeyDDSAJWKESWRZOP-UHFFFAOYSA-N
XLogP2.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate?
The IUPAC name of methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate (CID 171060076) is methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate.
What is the SMILES notation for methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate?
The canonical SMILES for methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate is COC(=O)C12NCCC3(C=Nc4ccccc43)C1=Nc1ccccc12.
What is the InChIKey of methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate?
The InChIKey is DDSAJWKESWRZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-25-18(24)20-14-7-3-5-9-16(14)23-17(20)19(10-11-22-20)12-21-15-8-4-2-6-13(15)19/h2-9,12,22H,10-11H2,1H3.
What are the key properties of methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate?
methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[2,3-dihydro-1H-pyrido[3,2-b]indole-4,3'-indole]-9b-carboxylate is sourced from PubChem (CID 171060076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).