1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid

C33H40N4O5 — CID 138673123

IUPAC1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid
SMILESCCN(CC)CCc1cc2[nH]c3c(OC)c4[nH]c5ccc(C(=O)O)cc5c4cc3c2c(CCN(CC)CC)c1C(=O)O
InChIInChI=1S/C33H40N4O5/c1-6-36(7-2)14-12-19-17-26-28(21(27(19)33(40)41)13-15-37(8-3)9-4)24-18-23-22-16-20(32(38)39)10-11-25(22)34-29(23)31(42-5)30(24)35-26/h10-11,16-18,34-35H,6-9,12-15H2,1-5H3,(H,38,39)(H,40,41)
InChIKeyOZOQQKQIAFHAMM-UHFFFAOYSA-N
MW572.71 g/mol
LogP6.13
Rot. Bonds13

About 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid

1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid (PubChem CID 138673123) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid.

Molecular Properties

Compound Name1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid
PubChem CID138673123
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid
SMILESCCN(CC)CCc1cc2[nH]c3c(OC)c4[nH]c5ccc(C(=O)O)cc5c4cc3c2c(CCN(CC)CC)c1C(=O)O
InChIInChI=1S/C33H40N4O5/c1-6-36(7-2)14-12-19-17-26-28(21(27(19)33(40)41)13-15-37(8-3)9-4)24-18-23-22-16-20(32(38)39)10-11-25(22)34-29(23)31(42-5)30(24)35-26/h10-11,16-18,34-35H,6-9,12-15H2,1-5H3,(H,38,39)(H,40,41)
InChIKeyOZOQQKQIAFHAMM-UHFFFAOYSA-N
XLogP6.13
TPSA121.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid?
The IUPAC name of 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid (CID 138673123) is 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid.
What is the SMILES notation for 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid?
The canonical SMILES for 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid is CCN(CC)CCc1cc2[nH]c3c(OC)c4[nH]c5ccc(C(=O)O)cc5c4cc3c2c(CCN(CC)CC)c1C(=O)O.
What is the InChIKey of 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid?
The InChIKey is OZOQQKQIAFHAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-6-36(7-2)14-12-19-17-26-28(21(27(19)33(40)41)13-15-37(8-3)9-4)24-18-23-22-16-20(32(38)39)10-11-25(22)34-29(23)31(42-5)30(24)35-26/h10-11,16-18,34-35H,6-9,12-15H2,1-5H3,(H,38,39)(H,40,41).
What are the key properties of 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid?
1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid has a molecular weight of 572.71 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(diethylamino)ethyl]-6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid is sourced from PubChem (CID 138673123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).