methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C24H25N5O2 — CID 156516650

IUPACmethyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCC3CCNC3)c12
InChIInChI=1S/C24H25N5O2/c1-31-24(30)17-7-8-18-19(12-17)27-23-21(18)22(26-14-16-9-10-25-13-16)28-20(29-23)11-15-5-3-2-4-6-15/h2-8,12,16,25H,9-11,13-14H2,1H3,(H2,26,27,28,29)
InChIKeyRCAOGGJGLMNIMD-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 156516650) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID156516650
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Namemethyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCC3CCNC3)c12
InChIInChI=1S/C24H25N5O2/c1-31-24(30)17-7-8-18-19(12-17)27-23-21(18)22(26-14-16-9-10-25-13-16)28-20(29-23)11-15-5-3-2-4-6-15/h2-8,12,16,25H,9-11,13-14H2,1H3,(H2,26,27,28,29)
InChIKeyRCAOGGJGLMNIMD-UHFFFAOYSA-N
XLogP3.51
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 156516650) is methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCC3CCNC3)c12.
What is the InChIKey of methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is RCAOGGJGLMNIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-31-24(30)17-7-8-18-19(12-17)27-23-21(18)22(26-14-16-9-10-25-13-16)28-20(29-23)11-15-5-3-2-4-6-15/h2-8,12,16,25H,9-11,13-14H2,1H3,(H2,26,27,28,29).
What are the key properties of methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 156516650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).