carbanide;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;triiodovanadium;vanadium

C36H45ClI3N6V2-2 — CID 162223242

IUPACcarbanide;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;triiodovanadium;vanadium
SMILESCc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12.I[V](I)I.[CH3-].[CH3-].[V]
InChIInChI=1S/C17H20ClN3.C17H19N3.2CH3.3HI.2V/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;2*1H3;3*1H;;/q;;2*-1;;;;;+3/p-3/t2*15-;;;;;;;/m00......./s1
InChIKeyRCRDHRFBGJKOEJ-FQQQZMFFSA-K
MW1079.85 g/mol
LogP11.40
Rot. Bonds3

About carbanide;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;triiodovanadium;vanadium

carbanide;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;triiodovanadium;vanadium (PubChem CID 162223242) has the molecular formula C36H45ClI3N6V2-2 and a molecular weight of 1079.85 g/mol. Its IUPAC name is carbanide;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;triiodovanadium;vanadium.

Molecular Properties

Compound Namecarbanide;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;triiodovanadium;vanadium
PubChem CID162223242
Molecular FormulaC36H45ClI3N6V2-2
Molecular Weight1079.85 g/mol
Exact Mass1078.94
IUPAC Namecarbanide;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;triiodovanadium;vanadium
SMILESCc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12.I[V](I)I.[CH3-].[CH3-].[V]
InChIInChI=1S/C17H20ClN3.C17H19N3.2CH3.3HI.2V/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;2*1H3;3*1H;;/q;;2*-1;;;;;+3/p-3/t2*15-;;;;;;;/m00......./s1
InChIKeyRCRDHRFBGJKOEJ-FQQQZMFFSA-K
XLogP11.40
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.85
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbanide;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;triiodovanadium;vanadium 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
(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 hydroiodide
CID 11515734
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
12,13-dehydromanzamine A
CID 23643835
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
7,12-Dihydropyrido[2'',3'':4',5']pyrrolo[2',3':5,6]pyrido[3,4-b]indole
CID 364147
12-Methyl-7,12-dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 364148

Frequently Asked Questions

What is the IUPAC name of carbanide;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;triiodovanadium;vanadium?
The IUPAC name of carbanide;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;triiodovanadium;vanadium (CID 162223242) is carbanide;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;triiodovanadium;vanadium.
What is the SMILES notation for carbanide;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;triiodovanadium;vanadium?
The canonical SMILES for carbanide;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;triiodovanadium;vanadium is Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12.I[V](I)I.[CH3-].[CH3-].[V].
What is the InChIKey of carbanide;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;triiodovanadium;vanadium?
The InChIKey is RCRDHRFBGJKOEJ-FQQQZMFFSA-K. The full InChI is InChI=1S/C17H20ClN3.C17H19N3.2CH3.3HI.2V/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;2*1H3;3*1H;;/q;;2*-1;;;;;+3/p-3/t2*15-;;;;;;;/m00......./s1.
What are the key properties of carbanide;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;triiodovanadium;vanadium?
carbanide;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;triiodovanadium;vanadium has a molecular weight of 1079.85 g/mol, XLogP of 11.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;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;triiodovanadium;vanadium is sourced from PubChem (CID 162223242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).