2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C50H61N4O3+ — CID 58079151

IUPAC2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccccc4C3(C)C)=C2NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C50H60N4O3/c1-7-9-15-29-53-43-19-13-11-17-39(43)49(3,4)45(53)27-23-34-21-22-35(24-28-46-50(5,6)40-18-12-14-20-44(40)54(46)30-16-10-8-2)47(34)52-42(48(56)57)31-36-33-51-41-26-25-37(55)32-38(36)41/h11-14,17-20,23-28,32-33,42,51H,7-10,15-16,21-22,29-31H2,1-6H3,(H2,55,56,57)/p+1/b34-23+,45-27+
InChIKeyMVFFADPNXYZLJA-YJVYTFOOSA-O
MW766.06 g/mol
LogP11.13
Rot. Bonds16

About 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 58079151) has the molecular formula C50H61N4O3+ and a molecular weight of 766.06 g/mol. Its IUPAC name is 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID58079151
Molecular FormulaC50H61N4O3+
Molecular Weight766.06 g/mol
Exact Mass765.47
IUPAC Name2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccccc4C3(C)C)=C2NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C50H60N4O3/c1-7-9-15-29-53-43-19-13-11-17-39(43)49(3,4)45(53)27-23-34-21-22-35(24-28-46-50(5,6)40-18-12-14-20-44(40)54(46)30-16-10-8-2)47(34)52-42(48(56)57)31-36-33-51-41-26-25-37(55)32-38(36)41/h11-14,17-20,23-28,32-33,42,51H,7-10,15-16,21-22,29-31H2,1-6H3,(H2,55,56,57)/p+1/b34-23+,45-27+
InChIKeyMVFFADPNXYZLJA-YJVYTFOOSA-O
XLogP11.13
TPSA91.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.06
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 58079151) is 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccccc4C3(C)C)=C2NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is MVFFADPNXYZLJA-YJVYTFOOSA-O. The full InChI is InChI=1S/C50H60N4O3/c1-7-9-15-29-53-43-19-13-11-17-39(43)49(3,4)45(53)27-23-34-21-22-35(24-28-46-50(5,6)40-18-12-14-20-44(40)54(46)30-16-10-8-2)47(34)52-42(48(56)57)31-36-33-51-41-26-25-37(55)32-38(36)41/h11-14,17-20,23-28,32-33,42,51H,7-10,15-16,21-22,29-31H2,1-6H3,(H2,55,56,57)/p+1/b34-23+,45-27+.
What are the key properties of 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 766.06 g/mol, XLogP of 11.13, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 58079151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).