methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C26H30N2O4 — CID 143849921

IUPACmethyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN(C)C(=O)C2C=CC=CC2C=O)CCCC1
InChIInChI=1S/C26H30N2O4/c1-27(25(30)20-9-4-3-8-19(20)17-29)14-7-15-28-23-11-6-5-10-21(23)22-16-18(26(31)32-2)12-13-24(22)28/h3-4,8-9,12-13,16-17,19-20H,5-7,10-11,14-15H2,1-2H3
InChIKeyBCNGKMMURGBMQG-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.71
Rot. Bonds7

About methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 143849921) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID143849921
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN(C)C(=O)C2C=CC=CC2C=O)CCCC1
InChIInChI=1S/C26H30N2O4/c1-27(25(30)20-9-4-3-8-19(20)17-29)14-7-15-28-23-11-6-5-10-21(23)22-16-18(26(31)32-2)12-13-24(22)28/h3-4,8-9,12-13,16-17,19-20H,5-7,10-11,14-15H2,1-2H3
InChIKeyBCNGKMMURGBMQG-UHFFFAOYSA-N
XLogP3.71
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 143849921) is methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCN(C)C(=O)C2C=CC=CC2C=O)CCCC1.
What is the InChIKey of methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is BCNGKMMURGBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-27(25(30)20-9-4-3-8-19(20)17-29)14-7-15-28-23-11-6-5-10-21(23)22-16-18(26(31)32-2)12-13-24(22)28/h3-4,8-9,12-13,16-17,19-20H,5-7,10-11,14-15H2,1-2H3.
What are the key properties of methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(6-formylcyclohexa-2,4-diene-1-carbonyl)-methylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 143849921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).