1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C29H35N7O3 — CID 118903804

About 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 118903804) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 118903804
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C(C)C3CC3)c3ccccc23)n1
• InChI: InChI=1S/C29H35N7O3/c1-19(20-10-11-20)35-18-22(21-8-6-7-9-25(21)35)23-12-13-30-29(31-23)32-24-16-27(36(37)38)26(17-28(24)39-5)34(4)15-14-33(2)3/h6-9,12-13,16-20H,10-11,14-15H2,1-5H3,(H,30,31,32)
• InChIKey: URSCUUBUHSGVEY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 118903804) is 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C(C)C3CC3)c3ccccc23)n1.

What is the InChIKey of 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is URSCUUBUHSGVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19(20-10-11-20)35-18-22(21-8-6-7-9-25(21)35)23-12-13-30-29(31-23)32-24-16-27(36(37)38)26(17-28(24)39-5)34(4)15-14-33(2)3/h6-9,12-13,16-20H,10-11,14-15H2,1-5H3,(H,30,31,32).

What are the key properties of 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 529.65 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118903804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).