(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one

C19H16ClN3O — CID 8016695

IUPAC(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc21
InChIInChI=1S/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3/t19-/m0/s1
InChIKeyKIBTXMPRJMGIHU-IBGZPJMESA-N
MW337.81 g/mol
LogP3.19
Rot. Bonds

About (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one

(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one (PubChem CID 8016695) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
PubChem CID8016695
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc21
InChIInChI=1S/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3/t19-/m0/s1
InChIKeyKIBTXMPRJMGIHU-IBGZPJMESA-N
XLogP3.19
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016607
(1S)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016608
(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016693
(1R)-6-methyl-1'-prop-2-enylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 28592883
(3R)-5-chlorospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 70667729
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 57384420
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
(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
6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 10004412
6-chloro-1'-[(2-fluoro-4-methylphenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 167574671
(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 (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The IUPAC name of (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one (CID 8016695) is (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one.
What is the SMILES notation for (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The canonical SMILES for (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one is CN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc21.
What is the InChIKey of (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The InChIKey is KIBTXMPRJMGIHU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one has a molecular weight of 337.81 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one is sourced from PubChem (CID 8016695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).