3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile

C38H41FN8O4 — CID 177172077

IUPAC3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12
InChIInChI=1S/C38H41FN8O4/c1-50-33-8-4-3-7-27(33)29-21-28(26-6-5-13-46(24-26)35(48)11-14-47(42)15-12-40)36(39)37-30(29)22-31(43-37)38(49)45-18-16-44(17-19-45)32-20-25(23-41)9-10-34(32)51-2/h3-4,6-10,12,15,20-22,43H,5,11,13-14,16-19,24,40,42H2,1-2H3/b15-12-
InChIKeyUXDGJINJTAOVIE-QINSGFPZSA-N
MW692.80 g/mol
LogP4.44
Rot. Bonds10

About 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile

3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile (PubChem CID 177172077) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile
PubChem CID177172077
Molecular FormulaC38H41FN8O4
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC Name3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12
InChIInChI=1S/C38H41FN8O4/c1-50-33-8-4-3-7-27(33)29-21-28(26-6-5-13-46(24-26)35(48)11-14-47(42)15-12-40)36(39)37-30(29)22-31(43-37)38(49)45-18-16-44(17-19-45)32-20-25(23-41)9-10-34(32)51-2/h3-4,6-10,12,15,20-22,43H,5,11,13-14,16-19,24,40,42H2,1-2H3/b15-12-
InChIKeyUXDGJINJTAOVIE-QINSGFPZSA-N
XLogP4.44
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.80
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?
The IUPAC name of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile (CID 177172077) is 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12.
What is the InChIKey of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?
The InChIKey is UXDGJINJTAOVIE-QINSGFPZSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-50-33-8-4-3-7-27(33)29-21-28(26-6-5-13-46(24-26)35(48)11-14-47(42)15-12-40)36(39)37-30(29)22-31(43-37)38(49)45-18-16-44(17-19-45)32-20-25(23-41)9-10-34(32)51-2/h3-4,6-10,12,15,20-22,43H,5,11,13-14,16-19,24,40,42H2,1-2H3/b15-12-.
What are the key properties of 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile?
3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile has a molecular weight of 692.80 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-fluoro-4-(2-methoxyphenyl)-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 177172077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).