(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide

C21H21N4O2+ — CID 8016305

IUPAC(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide
SMILESCCNC(=O)N1C(=O)[C@@]2([NH2+]CCc3c2[nH]c2ccccc32)c2ccccc21
InChIInChI=1S/C21H20N4O2/c1-2-22-20(27)25-17-10-6-4-8-15(17)21(19(25)26)18-14(11-12-23-21)13-7-3-5-9-16(13)24-18/h3-10,23-24H,2,11-12H2,1H3,(H,22,27)/p+1/t21-/m1/s1
InChIKeySJNLKLOXOKHFPF-OAQYLSRUSA-O
MW361.43 g/mol
LogP1.61
Rot. Bonds1

About (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide

(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide (PubChem CID 8016305) has the molecular formula C21H21N4O2+ and a molecular weight of 361.43 g/mol. Its IUPAC name is (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide.

Molecular Properties

Compound Name(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide
PubChem CID8016305
Molecular FormulaC21H21N4O2+
Molecular Weight361.43 g/mol
Exact Mass361.17
IUPAC Name(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide
SMILESCCNC(=O)N1C(=O)[C@@]2([NH2+]CCc3c2[nH]c2ccccc32)c2ccccc21
InChIInChI=1S/C21H20N4O2/c1-2-22-20(27)25-17-10-6-4-8-15(17)21(19(25)26)18-14(11-12-23-21)13-7-3-5-9-16(13)24-18/h3-10,23-24H,2,11-12H2,1H3,(H,22,27)/p+1/t21-/m1/s1
InChIKeySJNLKLOXOKHFPF-OAQYLSRUSA-O
XLogP1.61
TPSA81.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one
CID 8016489
(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one
CID 7372065
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate
CID 4247395
(1R)-N-ethyl-6-methoxy-1'-methyl-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016026
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285631
(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853701
(1R)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853699
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016017

Frequently Asked Questions

What is the IUPAC name of (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide?
The IUPAC name of (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide (CID 8016305) is (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide.
What is the SMILES notation for (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide?
The canonical SMILES for (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide is CCNC(=O)N1C(=O)[C@@]2([NH2+]CCc3c2[nH]c2ccccc32)c2ccccc21.
What is the InChIKey of (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide?
The InChIKey is SJNLKLOXOKHFPF-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H20N4O2/c1-2-22-20(27)25-17-10-6-4-8-15(17)21(19(25)26)18-14(11-12-23-21)13-7-3-5-9-16(13)24-18/h3-10,23-24H,2,11-12H2,1H3,(H,22,27)/p+1/t21-/m1/s1.
What are the key properties of (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide?
(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 1.61, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide is sourced from PubChem (CID 8016305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).