1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride

C15H14ClNO2 — CID 69037883

IUPAC1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride
SMILESCC1(C)C(C(=O)O)=Nc2ccc3ccccc3c21.Cl
InChIInChI=1S/C15H13NO2.ClH/c1-15(2)12-10-6-4-3-5-9(10)7-8-11(12)16-13(15)14(17)18;/h3-8H,1-2H3,(H,17,18);1H
InChIKeyQRFCHIUPYQQSQH-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.71
Rot. Bonds1

About 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride

1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride (PubChem CID 69037883) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride
PubChem CID69037883
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride
SMILESCC1(C)C(C(=O)O)=Nc2ccc3ccccc3c21.Cl
InChIInChI=1S/C15H13NO2.ClH/c1-15(2)12-10-6-4-3-5-9(10)7-8-11(12)16-13(15)14(17)18;/h3-8H,1-2H3,(H,17,18);1H
InChIKeyQRFCHIUPYQQSQH-UHFFFAOYSA-N
XLogP3.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
CID 11619895
1,1-dimethyl-2-propan-2-ylbenzo[e]indole
CID 146440368
ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate
CID 135232507
sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
CID 157452495
sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate
CID 159637671
acetic acid;chrysene
CID 175201446
1-(2-hydroxynaphthalen-1-yl)cyclopropane-1-carboxylic acid
CID 117328645
3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 70797729
4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide
CID 157181617
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
carbonic acid;1-methylnaphthalene
CID 66808059

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride (CID 69037883) is 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride is CC1(C)C(C(=O)O)=Nc2ccc3ccccc3c21.Cl.
What is the InChIKey of 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride?
The InChIKey is QRFCHIUPYQQSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2.ClH/c1-15(2)12-10-6-4-3-5-9(10)7-8-11(12)16-13(15)14(17)18;/h3-8H,1-2H3,(H,17,18);1H.
What are the key properties of 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride?
1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride has a molecular weight of 275.74 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 69037883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).