(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

C27H22ClN3O3 — CID 66994106

IUPAC(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C27H22ClN3O3/c1-17-6-8-18(9-7-17)27-26-22(21-4-2-3-5-24(21)29-26)14-15-30(27)25(32)13-10-19-16-20(31(33)34)11-12-23(19)28/h2-13,16,27,29H,14-15H2,1H3/b13-10+
InChIKeyCLEAIDFHBDQLMO-JLHYYAGUSA-N
MW471.94 g/mol
LogP6.23
Rot. Bonds4

About (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 66994106) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
PubChem CID66994106
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C27H22ClN3O3/c1-17-6-8-18(9-7-17)27-26-22(21-4-2-3-5-24(21)29-26)14-15-30(27)25(32)13-10-19-16-20(31(33)34)11-12-23(19)28/h2-13,16,27,29H,14-15H2,1H3/b13-10+
InChIKeyCLEAIDFHBDQLMO-JLHYYAGUSA-N
XLogP6.23
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 66994106) is (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The InChIKey is CLEAIDFHBDQLMO-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-17-6-8-18(9-7-17)27-26-22(21-4-2-3-5-24(21)29-26)14-15-30(27)25(32)13-10-19-16-20(31(33)34)11-12-23(19)28/h2-13,16,27,29H,14-15H2,1H3/b13-10+.
What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 471.94 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-nitrophenyl)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 66994106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).