N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C27H36N6O3 — CID 163910198

About N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 163910198) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 163910198
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(C4=CNC(OC)NC4)c32)c1C
• InChI: InChI=1S/C27H36N6O3/c1-6-33(7-2)12-11-28-26(35)23-16(3)22(31-17(23)4)13-20-24-19(9-8-10-21(24)32-25(20)34)18-14-29-27(36-5)30-15-18/h8-10,13-14,27,29-31H,6-7,11-12,15H2,1-5H3,(H,28,35)(H,32,34)/b20-13-
• InChIKey: QRJTWEBZIBFKKC-MOSHPQCFSA-N
• XLogP: 2.66
• TPSA: 110.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 163910198) is N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(C4=CNC(OC)NC4)c32)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is QRJTWEBZIBFKKC-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-6-33(7-2)12-11-28-26(35)23-16(3)22(31-17(23)4)13-20-24-19(9-8-10-21(24)32-25(20)34)18-14-29-27(36-5)30-15-18/h8-10,13-14,27,29-31H,6-7,11-12,15H2,1-5H3,(H,28,35)(H,32,34)/b20-13-.

What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.66, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(2-methoxy-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 163910198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).