1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid

C22H25N5O2S — CID 175027414

IUPAC1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid
SMILESCN(CCN)CCNc1nc(Cc2ccsc2)cc2[nH]c3cc(C(=O)O)ccc3c12
InChIInChI=1S/C22H25N5O2S/c1-27(7-5-23)8-6-24-21-20-17-3-2-15(22(28)29)11-18(17)26-19(20)12-16(25-21)10-14-4-9-30-13-14/h2-4,9,11-13,26H,5-8,10,23H2,1H3,(H,24,25)(H,28,29)
InChIKeyYGMQRNMECMIOMV-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.37
Rot. Bonds9

About 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid

1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid (PubChem CID 175027414) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid
PubChem CID175027414
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid
SMILESCN(CCN)CCNc1nc(Cc2ccsc2)cc2[nH]c3cc(C(=O)O)ccc3c12
InChIInChI=1S/C22H25N5O2S/c1-27(7-5-23)8-6-24-21-20-17-3-2-15(22(28)29)11-18(17)26-19(20)12-16(25-21)10-14-4-9-30-13-14/h2-4,9,11-13,26H,5-8,10,23H2,1H3,(H,24,25)(H,28,29)
InChIKeyYGMQRNMECMIOMV-UHFFFAOYSA-N
XLogP3.37
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid?
The IUPAC name of 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid (CID 175027414) is 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid.
What is the SMILES notation for 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid?
The canonical SMILES for 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid is CN(CCN)CCNc1nc(Cc2ccsc2)cc2[nH]c3cc(C(=O)O)ccc3c12.
What is the InChIKey of 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid?
The InChIKey is YGMQRNMECMIOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-27(7-5-23)8-6-24-21-20-17-3-2-15(22(28)29)11-18(17)26-19(20)12-16(25-21)10-14-4-9-30-13-14/h2-4,9,11-13,26H,5-8,10,23H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid?
1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid has a molecular weight of 423.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-(thiophen-3-ylmethyl)-5H-pyrido[4,3-b]indole-7-carboxylic acid is sourced from PubChem (CID 175027414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).