tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole

C29H40N6O2 — CID 160552479

IUPACtert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3cn[nH]c3c2)C1.[2H]CC.c1cc2cn[nH]c2cc1C1CCNC1
InChIInChI=1S/C16H21N3O2.C11H13N3.C2H6/c1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-2-10-7-13-14-11(10)5-8(1)9-3-4-12-6-9;1-2/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,17,18);1-2,5,7,9,12H,3-4,6H2,(H,13,14);1-2H3/i;;1D
InChIKeyQYGHPBWTOFSJKA-PRQZKWGPSA-N
MW505.69 g/mol
LogP5.95
Rot. Bonds2

About tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole

tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole (PubChem CID 160552479) has the molecular formula C29H40N6O2 and a molecular weight of 505.69 g/mol. Its IUPAC name is tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole.

Molecular Properties

Compound Nametert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole
PubChem CID160552479
Molecular FormulaC29H40N6O2
Molecular Weight505.69 g/mol
Exact Mass505.33
IUPAC Nametert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3cn[nH]c3c2)C1.[2H]CC.c1cc2cn[nH]c2cc1C1CCNC1
InChIInChI=1S/C16H21N3O2.C11H13N3.C2H6/c1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-2-10-7-13-14-11(10)5-8(1)9-3-4-12-6-9;1-2/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,17,18);1-2,5,7,9,12H,3-4,6H2,(H,13,14);1-2H3/i;;1D
InChIKeyQYGHPBWTOFSJKA-PRQZKWGPSA-N
XLogP5.95
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole with MolForge

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Related Compounds

methyl N-[6-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]-N-methylcarbamate
CID 145961490
methyl N-[6-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]carbamate
CID 145962764
Tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
CID 169095356
tert-butyl 4-(7-fluoro-1H-indazol-6-yl)piperidine-1-carboxylate
CID 176252122
tert-butyl 4-(5-fluoro-1H-indazol-6-yl)piperidine-1-carboxylate
CID 176252247
tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate
CID 58861993
6-{[rac-(3aS,4R,6aR)-5-acetyl-4-(3-fluorophenyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}-1H-indazole
CID 168466246
tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 117073950
tert-butyl 4-(1H-indazol-6-yl)piperidine-1-carboxylate
CID 49760225
tert-butyl N-(1H-indazol-6-ylmethyl)carbamate
CID 58687038
tert-butyl N-[[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 59159030
tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 59159042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole?
The IUPAC name of tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole (CID 160552479) is tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole.
What is the SMILES notation for tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole?
The canonical SMILES for tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole is CC(C)(C)OC(=O)N1CCC(c2ccc3cn[nH]c3c2)C1.[2H]CC.c1cc2cn[nH]c2cc1C1CCNC1.
What is the InChIKey of tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole?
The InChIKey is QYGHPBWTOFSJKA-PRQZKWGPSA-N. The full InChI is InChI=1S/C16H21N3O2.C11H13N3.C2H6/c1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-2-10-7-13-14-11(10)5-8(1)9-3-4-12-6-9;1-2/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,17,18);1-2,5,7,9,12H,3-4,6H2,(H,13,14);1-2H3/i;;1D.
What are the key properties of tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole?
tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole has a molecular weight of 505.69 g/mol, XLogP of 5.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole is sourced from PubChem (CID 160552479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).