methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate

C22H19N5O2 — CID 156516653

IUPACmethyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCc3c[nH]c4ccccc34)c12
InChIInChI=1S/C22H19N5O2/c1-29-22(28)13-6-7-16-18(10-13)27-21-19(16)20(25-12-26-21)23-9-8-14-11-24-17-5-3-2-4-15(14)17/h2-7,10-12,24H,8-9H2,1H3,(H2,23,25,26,27)
InChIKeyHHJQAJCUSHGMFN-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.03
Rot. Bonds5

About methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 156516653) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID156516653
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCc3c[nH]c4ccccc34)c12
InChIInChI=1S/C22H19N5O2/c1-29-22(28)13-6-7-16-18(10-13)27-21-19(16)20(25-12-26-21)23-9-8-14-11-24-17-5-3-2-4-15(14)17/h2-7,10-12,24H,8-9H2,1H3,(H2,23,25,26,27)
InChIKeyHHJQAJCUSHGMFN-UHFFFAOYSA-N
XLogP4.03
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430596
4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxypyrimidine-4,5-diamine
CID 82455159
methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
CID 163421235
4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
CID 59555814
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 121020879
N-[2-(1H-indol-3-yl)ethyl]-6-methoxypyrimidin-4-amine
CID 82453535
N-cyclopropyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854212
4-[2-(1H-indol-3-yl)ethylamino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45194217
N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42237008
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 156516653) is methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCc3c[nH]c4ccccc34)c12.
What is the InChIKey of methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is HHJQAJCUSHGMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-29-22(28)13-6-7-16-18(10-13)27-21-19(16)20(25-12-26-21)23-9-8-14-11-24-17-5-3-2-4-15(14)17/h2-7,10-12,24H,8-9H2,1H3,(H2,23,25,26,27).
What are the key properties of methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 156516653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).