N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide — IUPAC name, SMILES, InChIKey & properties

Name: N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide

N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide (PubChem CID 123648688) has the molecular formula C65H75F4N11O4 and a molecular weight of 1150.38 g/mol. Its IUPAC name is N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide.

Molecular Properties

Compound Name	N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide
PubChem CID	123648688
Molecular Formula	C65H75F4N11O4
Molecular Weight	1150.38 g/mol
Exact Mass	1149.59
IUPAC Name	N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide
SMILES	C=Cc1c2c(n(C)c1N=C(C)Nc1ccc(OC)c(OC)c1)CCC(NCC(Cn1c3c(c4ccc(Nc5ccc(F)c(F)c5)nc41)CC(NCC(Cn1c4c(c5ccc(Nc6ccc(F)c(F)c6)cc51)CC(NC)CC4)OC)CC3)OC)C2
InChI	InChI=1S/C65H75F4N11O4/c1-9-47-50-27-39(14-21-57(50)78(4)64(47)74-37(2)73-44-16-24-61(83-7)62(32-44)84-8)72-34-46(82-6)36-80-59-23-15-40(28-52(59)49-18-25-63(77-65(49)80)76-42-12-20-54(67)56(69)30-42)71-33-45(81-5)35-79-58-22-13-38(70-3)26-51(58)48-17-10-43(31-60(48)79)75-41-11-19-53(66)55(68)29-41/h9-12,16-20,24-25,29-32,38-40,45-46,70-72,75H,1,13-15,21-23,26-28,33-36H2,2-8H3,(H,73,74)(H,76,77)
InChIKey	ZUVQQGBFZCYQME-UHFFFAOYSA-N
XLogP	11.60
TPSA	149.14 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.38
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide?

The IUPAC name of N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide (CID 123648688) is N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide.

What is the SMILES notation for N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide?

The canonical SMILES for N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide is C=Cc1c2c(n(C)c1N=C(C)Nc1ccc(OC)c(OC)c1)CCC(NCC(Cn1c3c(c4ccc(Nc5ccc(F)c(F)c5)nc41)CC(NCC(Cn1c4c(c5ccc(Nc6ccc(F)c(F)c6)cc51)CC(NC)CC4)OC)CC3)OC)C2.

What is the InChIKey of N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide?

The InChIKey is ZUVQQGBFZCYQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H75F4N11O4/c1-9-47-50-27-39(14-21-57(50)78(4)64(47)74-37(2)73-44-16-24-61(83-7)62(32-44)84-8)72-34-46(82-6)36-80-59-23-15-40(28-52(59)49-18-25-63(77-65(49)80)76-42-12-20-54(67)56(69)30-42)71-33-45(81-5)35-79-58-22-13-38(70-3)26-51(58)48-17-10-43(31-60(48)79)75-41-11-19-53(66)55(68)29-41/h9-12,16-20,24-25,29-32,38-40,45-46,70-72,75H,1,13-15,21-23,26-28,33-36H2,2-8H3,(H,73,74)(H,76,77).

What are the key properties of N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide?

Where does this data come from?

All data for N'-[5-[[3-[2-(3,4-difluoroanilino)-6-[[3-[7-(3,4-difluoroanilino)-3-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-methoxypropyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]-2-methoxypropyl]amino]-3-ethenyl-1-methyl-4,5,6,7-tetrahydroindol-2-yl]-N-(3,4-dimethoxyphenyl)ethanimidamide is sourced from PubChem (CID 123648688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).