(3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]

C18H18ClN5 — CID 11996311

IUPAC(3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]
SMILESCN1CC[C@]2(C1)CN(c1ncnc3[nH]ccc13)c1ccc(Cl)cc12
InChIInChI=1S/C18H18ClN5/c1-23-7-5-18(9-23)10-24(15-3-2-12(19)8-14(15)18)17-13-4-6-20-16(13)21-11-22-17/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,20,21,22)/t18-/m0/s1
InChIKeyCJGWHUGOMOEANM-SFHVURJKSA-N
MW339.83 g/mol
LogP3.34
Rot. Bonds1

About (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]

(3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine] (PubChem CID 11996311) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine].

Molecular Properties

Compound Name(3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]
PubChem CID11996311
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name(3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]
SMILESCN1CC[C@]2(C1)CN(c1ncnc3[nH]ccc13)c1ccc(Cl)cc12
InChIInChI=1S/C18H18ClN5/c1-23-7-5-18(9-23)10-24(15-3-2-12(19)8-14(15)18)17-13-4-6-20-16(13)21-11-22-17/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,20,21,22)/t18-/m0/s1
InChIKeyCJGWHUGOMOEANM-SFHVURJKSA-N
XLogP3.34
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
CID 11997386
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
CID 68980012
4-(6-chloro-2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 18473274
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]
CID 11996455
N-(2,2-dimethylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
CID 11997522
3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-yl]benzonitrile
CID 68982537
(3R)-5-chloro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]
CID 11996170
4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid
CID 69475578
2-methylpropyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 68980613
4-[4-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167866922
4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 45141619
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]?
The IUPAC name of (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine] (CID 11996311) is (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine].
What is the SMILES notation for (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]?
The canonical SMILES for (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine] is CN1CC[C@]2(C1)CN(c1ncnc3[nH]ccc13)c1ccc(Cl)cc12.
What is the InChIKey of (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]?
The InChIKey is CJGWHUGOMOEANM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-23-7-5-18(9-23)10-24(15-3-2-12(19)8-14(15)18)17-13-4-6-20-16(13)21-11-22-17/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,20,21,22)/t18-/m0/s1.
What are the key properties of (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine]?
(3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine] has a molecular weight of 339.83 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-1'-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,3'-pyrrolidine] is sourced from PubChem (CID 11996311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).