N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H37N3O3 — CID 66939709

IUPACN-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCc1ccc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(OC(C)C)c(OC)cc2CC3)cc1
InChIInChI=1S/C29H37N3O3/c1-9-19-10-13-21(14-11-19)32-27-22(26(30-32)28(33)31(7)29(4,5)6)15-12-20-16-24(34-8)25(17-23(20)27)35-18(2)3/h10-11,13-14,16-18H,9,12,15H2,1-8H3
InChIKeyVQSAEMCGXOJWEQ-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.87
Rot. Bonds6

About N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide

N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 66939709) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID66939709
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCc1ccc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(OC(C)C)c(OC)cc2CC3)cc1
InChIInChI=1S/C29H37N3O3/c1-9-19-10-13-21(14-11-19)32-27-22(26(30-32)28(33)31(7)29(4,5)6)15-12-20-16-24(34-8)25(17-23(20)27)35-18(2)3/h10-11,13-14,16-18H,9,12,15H2,1-8H3
InChIKeyVQSAEMCGXOJWEQ-UHFFFAOYSA-N
XLogP5.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 66939709) is N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is CCc1ccc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(OC(C)C)c(OC)cc2CC3)cc1.
What is the InChIKey of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is VQSAEMCGXOJWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-9-19-10-13-21(14-11-19)32-27-22(26(30-32)28(33)31(7)29(4,5)6)15-12-20-16-24(34-8)25(17-23(20)27)35-18(2)3/h10-11,13-14,16-18H,9,12,15H2,1-8H3.
What are the key properties of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 66939709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).