2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole

C34H39ClN6 — CID 158459833

IUPAC2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
SMILESCc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12
InChIInChI=1S/C17H20ClN3.C17H19N3/c1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15H,5,8-9,19H2,1-2H3;3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t2*15-/m00/s1
InChIKeyHFALCGJFDJILML-HJIBXMCBSA-N
MW567.18 g/mol
LogP7.85
Rot. Bonds3

About 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole

2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole (PubChem CID 158459833) has the molecular formula C34H39ClN6 and a molecular weight of 567.18 g/mol. Its IUPAC name is 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
PubChem CID158459833
Molecular FormulaC34H39ClN6
Molecular Weight567.18 g/mol
Exact Mass566.29
IUPAC Name2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
SMILESCc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12
InChIInChI=1S/C17H20ClN3.C17H19N3/c1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15H,5,8-9,19H2,1-2H3;3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t2*15-/m00/s1
InChIKeyHFALCGJFDJILML-HJIBXMCBSA-N
XLogP7.85
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.18
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

Eudistomin U
CID 10334023
Usambarensine
CID 5281413
3-chloro-9H-pyrido[3,4-b]indole
CID 6198020
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 10172517
(2R)-4-{6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}-1-(1H-indol-3-yl)butan-2-amine
CID 10237709
Nostocarboline
CID 5326150
2-methyl-3-(pyridin-2-yl(pyrrolidin-1-yl)methyl)-1H-indole
CID 4524982
Nostocarboline hydroiodide
CID 11515734
Marinoquinoline E
CID 52952101
7,12-Dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 360772
3,3'-(piperazine-1,4-diyldimethanediyl)bis(1H-indole)
CID 412865
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 23646974

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole (CID 158459833) is 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole is Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12.
What is the InChIKey of 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole?
The InChIKey is HFALCGJFDJILML-HJIBXMCBSA-N. The full InChI is InChI=1S/C17H20ClN3.C17H19N3/c1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15H,5,8-9,19H2,1-2H3;3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t2*15-/m00/s1.
What are the key properties of 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole?
2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole has a molecular weight of 567.18 g/mol, XLogP of 7.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 158459833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).