1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid

C26H32N2O5 — CID 18971921

IUPAC1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid
SMILESCC(C)(C)CC(=O)c1cccc2c3cccc(CNC(C)(C)C)c3nc-2c1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O.C2H2O4/c1-23(2,3)14-21(27)16-9-7-11-18-19-12-8-10-17(15-25-24(4,5)6)22(19)26-20(18)13-16;3-1(4)2(5)6/h7-13,25H,14-15H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyKTJHMEWCOPRRRR-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.00
Rot. Bonds4

About 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid

1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid (PubChem CID 18971921) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid
PubChem CID18971921
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid
SMILESCC(C)(C)CC(=O)c1cccc2c3cccc(CNC(C)(C)C)c3nc-2c1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O.C2H2O4/c1-23(2,3)14-21(27)16-9-7-11-18-19-12-8-10-17(15-25-24(4,5)6)22(19)26-20(18)13-16;3-1(4)2(5)6/h7-13,25H,14-15H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyKTJHMEWCOPRRRR-UHFFFAOYSA-N
XLogP5.00
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid?
The IUPAC name of 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid (CID 18971921) is 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid is CC(C)(C)CC(=O)c1cccc2c3cccc(CNC(C)(C)C)c3nc-2c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid?
The InChIKey is KTJHMEWCOPRRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C2H2O4/c1-23(2,3)14-21(27)16-9-7-11-18-19-12-8-10-17(15-25-24(4,5)6)22(19)26-20(18)13-16;3-1(4)2(5)6/h7-13,25H,14-15H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid?
1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid has a molecular weight of 452.55 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid is sourced from PubChem (CID 18971921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).