(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C29H31N5O3 — CID 41190387

IUPAC(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C29H31N5O3/c1-37-27-11-6-20(28-29-25(12-13-30-28)24-4-2-3-5-26(24)31-29)18-21(27)19-32-14-16-33(17-15-32)22-7-9-23(10-8-22)34(35)36/h2-11,18,28,30-31H,12-17,19H2,1H3/t28-/m0/s1
InChIKeyVTMALPXYFQHBFL-NDEPHWFRSA-N
MW497.60 g/mol
LogP4.64
Rot. Bonds6

About (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 41190387) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID41190387
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C29H31N5O3/c1-37-27-11-6-20(28-29-25(12-13-30-28)24-4-2-3-5-26(24)31-29)18-21(27)19-32-14-16-33(17-15-32)22-7-9-23(10-8-22)34(35)36/h2-11,18,28,30-31H,12-17,19H2,1H3/t28-/m0/s1
InChIKeyVTMALPXYFQHBFL-NDEPHWFRSA-N
XLogP4.64
TPSA86.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 94860425
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3745489
(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426974
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90485664
(1S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 169450523
ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
CID 3847145
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3716959
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 41190387) is (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is VTMALPXYFQHBFL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-37-27-11-6-20(28-29-25(12-13-30-28)24-4-2-3-5-26(24)31-29)18-21(27)19-32-14-16-33(17-15-32)22-7-9-23(10-8-22)34(35)36/h2-11,18,28,30-31H,12-17,19H2,1H3/t28-/m0/s1.
What are the key properties of (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 497.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 41190387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).