benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C27H25ClN4O2 — CID 68978357

IUPACbenzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(c1ccnc3[nH]cc(Cl)c13)c1ccccc12
InChIInChI=1S/C27H25ClN4O2/c28-21-16-30-25-24(21)23(10-13-29-25)32-18-27(20-8-4-5-9-22(20)32)11-14-31(15-12-27)26(33)34-17-19-6-2-1-3-7-19/h1-10,13,16H,11-12,14-15,17-18H2,(H,29,30)
InChIKeyPMADZRMMUNWKQT-UHFFFAOYSA-N
MW472.98 g/mol
LogP6.04
Rot. Bonds3

About benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 68978357) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID68978357
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Namebenzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CN(c1ccnc3[nH]cc(Cl)c13)c1ccccc12
InChIInChI=1S/C27H25ClN4O2/c28-21-16-30-25-24(21)23(10-13-29-25)32-18-27(20-8-4-5-9-22(20)32)11-14-31(15-12-27)26(33)34-17-19-6-2-1-3-7-19/h1-10,13,16H,11-12,14-15,17-18H2,(H,29,30)
InChIKeyPMADZRMMUNWKQT-UHFFFAOYSA-N
XLogP6.04
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 68978357) is benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CN(c1ccnc3[nH]cc(Cl)c13)c1ccccc12.
What is the InChIKey of benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is PMADZRMMUNWKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c28-21-16-30-25-24(21)23(10-13-29-25)32-18-27(20-8-4-5-9-22(20)32)11-14-31(15-12-27)26(33)34-17-19-6-2-1-3-7-19/h1-10,13,16H,11-12,14-15,17-18H2,(H,29,30).
What are the key properties of benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 472.98 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 68978357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).