1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine

C29H33N7O3 — CID 122667010

IUPAC1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN2CCCC2)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1
InChIInChI=1S/C29H33N7O3/c1-33(16-17-34-13-5-6-14-34)25-19-27(39-2)22(18-26(25)36(37)38)32-29-30-12-11-21(31-29)28-20-8-3-4-9-23(20)35-15-7-10-24(28)35/h3-4,8-9,11-12,18-19H,5-7,10,13-17H2,1-2H3,(H,30,31,32)
InChIKeyBOUKELLPLGFKTI-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.24
Rot. Bonds9

About 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine

1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine (PubChem CID 122667010) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
PubChem CID122667010
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN2CCCC2)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1
InChIInChI=1S/C29H33N7O3/c1-33(16-17-34-13-5-6-14-34)25-19-27(39-2)22(18-26(25)36(37)38)32-29-30-12-11-21(31-29)28-20-8-3-4-9-23(20)35-15-7-10-24(28)35/h3-4,8-9,11-12,18-19H,5-7,10,13-17H2,1-2H3,(H,30,31,32)
InChIKeyBOUKELLPLGFKTI-UHFFFAOYSA-N
XLogP5.24
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine (CID 122667010) is 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine is COc1cc(N(C)CCN2CCCC2)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1.
What is the InChIKey of 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
The InChIKey is BOUKELLPLGFKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-33(16-17-34-13-5-6-14-34)25-19-27(39-2)22(18-26(25)36(37)38)32-29-30-12-11-21(31-29)28-20-8-3-4-9-23(20)35-15-7-10-24(28)35/h3-4,8-9,11-12,18-19H,5-7,10,13-17H2,1-2H3,(H,30,31,32).
What are the key properties of 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine has a molecular weight of 527.63 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 122667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).