1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole

C29H26N2 — CID 20682974

IUPAC1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole
SMILESCc1c(C)n(Cn2c(C)c(C)c3cc4ccccc4cc32)c2cc3ccccc3cc12
InChIInChI=1S/C29H26N2/c1-18-20(3)30(28-15-24-11-7-5-9-22(24)13-26(18)28)17-31-21(4)19(2)27-14-23-10-6-8-12-25(23)16-29(27)31/h5-16H,17H2,1-4H3
InChIKeyVWWABLRGLXAHJF-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.64
Rot. Bonds2

About 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole

1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole (PubChem CID 20682974) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole.

Molecular Properties

Compound Name1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole
PubChem CID20682974
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole
SMILESCc1c(C)n(Cn2c(C)c(C)c3cc4ccccc4cc32)c2cc3ccccc3cc12
InChIInChI=1S/C29H26N2/c1-18-20(3)30(28-15-24-11-7-5-9-22(24)13-26(18)28)17-31-21(4)19(2)27-14-23-10-6-8-12-25(23)16-29(27)31/h5-16H,17H2,1-4H3
InChIKeyVWWABLRGLXAHJF-UHFFFAOYSA-N
XLogP7.64
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethylbenzo[g]indol-1-yl)methyl]-2,3-dimethylbenzo[g]indole
CID 20682975
6,13-dimethylpentacene;ethane
CID 123724624
1-anthracen-2-yl-2,3-dimethyl-6-naphthalen-2-ylbenzo[f]indole
CID 58536037
16-methyl-16-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
CID 126749251
N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine
CID 163849157
1-benzyl-5-bromo-2,3-dimethylindole
CID 25228820
N-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-ylmethyl)-N-ethylethanamine
CID 157263178
5-chlorobenzo[b]carbazole
CID 139496406
3,8-di(anthracen-2-yl)-1,2,6,7-tetramethylindolo[7,6-g]indole
CID 58175201
10,12-diethyl-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;10,12-diethyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12,14-diethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 159881738
12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 158312111
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole?
The IUPAC name of 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole (CID 20682974) is 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole.
What is the SMILES notation for 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole?
The canonical SMILES for 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole is Cc1c(C)n(Cn2c(C)c(C)c3cc4ccccc4cc32)c2cc3ccccc3cc12.
What is the InChIKey of 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole?
The InChIKey is VWWABLRGLXAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2/c1-18-20(3)30(28-15-24-11-7-5-9-22(24)13-26(18)28)17-31-21(4)19(2)27-14-23-10-6-8-12-25(23)16-29(27)31/h5-16H,17H2,1-4H3.
What are the key properties of 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole?
1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole has a molecular weight of 402.54 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole is sourced from PubChem (CID 20682974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).