tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate

C30H28N2O2 — CID 174706046

IUPACtert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc3c2ccc2c4c(ccc23)CCCC4)c2ccccc21
InChIInChI=1S/C30H28N2O2/c1-30(2,3)34-29(33)32-27-14-7-6-11-26(27)28(31-32)25-13-8-12-21-23-16-15-19-9-4-5-10-20(19)22(23)17-18-24(21)25/h6-8,11-18H,4-5,9-10H2,1-3H3
InChIKeyGJCLOBOXSNABEL-UHFFFAOYSA-N
MW448.57 g/mol
LogP7.67
Rot. Bonds1

About tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate

tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate (PubChem CID 174706046) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
PubChem CID174706046
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Nametert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc3c2ccc2c4c(ccc23)CCCC4)c2ccccc21
InChIInChI=1S/C30H28N2O2/c1-30(2,3)34-29(33)32-27-14-7-6-11-26(27)28(31-32)25-13-8-12-21-23-16-15-19-9-4-5-10-20(19)22(23)17-18-24(21)25/h6-8,11-18H,4-5,9-10H2,1-3H3
InChIKeyGJCLOBOXSNABEL-UHFFFAOYSA-N
XLogP7.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
3-bromo-2H-indazole;tert-butyl 3-bromoindazole-1-carboxylate;bis(3-naphthalen-1-yl-1H-indazole)
CID 158231709
tert-butyl 5-chloro-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate;tert-butyl 5-(2,3-dihydro-1H-inden-4-yl)-6-methoxypyrazolo[4,3-b]pyridine-1-carboxylate
CID 175789472
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
CID 73297169
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
CID 57331953
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate (CID 174706046) is tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc3c2ccc2c4c(ccc23)CCCC4)c2ccccc21.
What is the InChIKey of tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate?
The InChIKey is GJCLOBOXSNABEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2/c1-30(2,3)34-29(33)32-27-14-7-6-11-26(27)28(31-32)25-13-8-12-21-23-16-15-19-9-4-5-10-20(19)22(23)17-18-24(21)25/h6-8,11-18H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate?
tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate is sourced from PubChem (CID 174706046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).