benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H31N3O5 — CID 11762984

IUPACbenzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)C[C@H]1c2[nH]c3cc(OCc4ccccc4[N+](=O)[O-])ccc3c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H31N3O5/c1-20(2)16-28-29-25(14-15-32(28)30(34)38-18-21-8-4-3-5-9-21)24-13-12-23(17-26(24)31-29)37-19-22-10-6-7-11-27(22)33(35)36/h3-13,17,20,28,31H,14-16,18-19H2,1-2H3/t28-/m0/s1
InChIKeySFCDLJMIVATXQG-NDEPHWFRSA-N
MW513.59 g/mol
LogP6.94
Rot. Bonds8

About benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11762984) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11762984
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Namebenzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)C[C@H]1c2[nH]c3cc(OCc4ccccc4[N+](=O)[O-])ccc3c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H31N3O5/c1-20(2)16-28-29-25(14-15-32(28)30(34)38-18-21-8-4-3-5-9-21)24-13-12-23(17-26(24)31-29)37-19-22-10-6-7-11-27(22)33(35)36/h3-13,17,20,28,31H,14-16,18-19H2,1-2H3/t28-/m0/s1
InChIKeySFCDLJMIVATXQG-NDEPHWFRSA-N
XLogP6.94
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 164667160
benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 1238868
benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53306459
benzyl 1-[[[(1S)-2-cyclopentyloxy-2-oxo-1-phenylethyl]amino]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67052642
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10785373
(1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 51381649
(3-methylfuran-2-yl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45170148
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
1-[(1R)-6-methoxy-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone
CID 42556374

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11762984) is benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)C[C@H]1c2[nH]c3cc(OCc4ccccc4[N+](=O)[O-])ccc3c2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SFCDLJMIVATXQG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-20(2)16-28-29-25(14-15-32(28)30(34)38-18-21-8-4-3-5-9-21)24-13-12-23(17-26(24)31-29)37-19-22-10-6-7-11-27(22)33(35)36/h3-13,17,20,28,31H,14-16,18-19H2,1-2H3/t28-/m0/s1.
What are the key properties of benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11762984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).