2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine

C29H27N5 — CID 10741986

IUPAC2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine
SMILESNCCc1c(C2(c3c[nH]c4ccccc34)NCCc3c2[nH]c2ccccc32)[nH]c2ccccc12
InChIInChI=1S/C29H27N5/c30-15-13-20-18-7-1-5-11-25(18)33-27(20)29(23-17-31-24-10-4-3-9-22(23)24)28-21(14-16-32-29)19-8-2-6-12-26(19)34-28/h1-12,17,31-34H,13-16,30H2
InChIKeyOAQQDJYICYMQEX-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.07
Rot. Bonds4

About 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine

2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine (PubChem CID 10741986) has the molecular formula C29H27N5 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine
PubChem CID10741986
Molecular FormulaC29H27N5
Molecular Weight445.57 g/mol
Exact Mass445.23
IUPAC Name2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine
SMILESNCCc1c(C2(c3c[nH]c4ccccc34)NCCc3c2[nH]c2ccccc32)[nH]c2ccccc12
InChIInChI=1S/C29H27N5/c30-15-13-20-18-7-1-5-11-25(18)33-27(20)29(23-17-31-24-10-4-3-9-22(23)24)28-21(14-16-32-29)19-8-2-6-12-26(19)34-28/h1-12,17,31-34H,13-16,30H2
InChIKeyOAQQDJYICYMQEX-UHFFFAOYSA-N
XLogP5.07
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
(3R)-5-chlorospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 70667729
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-thiane]
CID 10332756
3-(2-aminoethyl)-1H-indole-2-thiol
CID 71397889
tert-butyl-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methoxy]-dimethylsilane
CID 175879387
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
ethane;[1-(1H-indol-3-yl)cyclopropyl]methanamine
CID 159069082
4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 2415714
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanamine;dihydrochloride
CID 132585352
1,1-difluoro-2,3,4,9-tetrahydrocarbazole
CID 68954030

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine?
The IUPAC name of 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine (CID 10741986) is 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine is NCCc1c(C2(c3c[nH]c4ccccc34)NCCc3c2[nH]c2ccccc32)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine?
The InChIKey is OAQQDJYICYMQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5/c30-15-13-20-18-7-1-5-11-25(18)33-27(20)29(23-17-31-24-10-4-3-9-22(23)24)28-21(14-16-32-29)19-8-2-6-12-26(19)34-28/h1-12,17,31-34H,13-16,30H2.
What are the key properties of 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine?
2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine has a molecular weight of 445.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 10741986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).