7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

C32H34ClN5O4 — CID 145117996

IUPAC7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
SMILESCN1CCCC1CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(O/C(N)=C/C=C\N)cc21
InChIInChI=1S/C32H34ClN5O4/c1-37-12-3-4-23(37)10-13-38-18-27(25-9-8-24(17-28(25)38)42-31(35)5-2-11-34)29(39)19-41-30-16-20-6-7-22(33)14-21(20)15-26(30)32(36)40/h2,5-9,11,14-18,23H,3-4,10,12-13,19,34-35H2,1H3,(H2,36,40)/b11-2-,31-5+
InChIKeyQJGMEDIUJBYAMV-HENBFANVSA-N
MW588.11 g/mol
LogP4.94
Rot. Bonds11

About 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide

7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (PubChem CID 145117996) has the molecular formula C32H34ClN5O4 and a molecular weight of 588.11 g/mol. Its IUPAC name is 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
PubChem CID145117996
Molecular FormulaC32H34ClN5O4
Molecular Weight588.11 g/mol
Exact Mass587.23
IUPAC Name7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
SMILESCN1CCCC1CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(O/C(N)=C/C=C\N)cc21
InChIInChI=1S/C32H34ClN5O4/c1-37-12-3-4-23(37)10-13-38-18-27(25-9-8-24(17-28(25)38)42-31(35)5-2-11-34)29(39)19-41-30-16-20-6-7-22(33)14-21(20)15-26(30)32(36)40/h2,5-9,11,14-18,23H,3-4,10,12-13,19,34-35H2,1H3,(H2,36,40)/b11-2-,31-5+
InChIKeyQJGMEDIUJBYAMV-HENBFANVSA-N
XLogP4.94
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.11
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
The IUPAC name of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide (CID 145117996) is 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide.
What is the SMILES notation for 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
The canonical SMILES for 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is CN1CCCC1CCn1cc(C(=O)COc2cc3ccc(Cl)cc3cc2C(N)=O)c2ccc(O/C(N)=C/C=C\N)cc21.
What is the InChIKey of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
The InChIKey is QJGMEDIUJBYAMV-HENBFANVSA-N. The full InChI is InChI=1S/C32H34ClN5O4/c1-37-12-3-4-23(37)10-13-38-18-27(25-9-8-24(17-28(25)38)42-31(35)5-2-11-34)29(39)19-41-30-16-20-6-7-22(33)14-21(20)15-26(30)32(36)40/h2,5-9,11,14-18,23H,3-4,10,12-13,19,34-35H2,1H3,(H2,36,40)/b11-2-,31-5+.
What are the key properties of 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide?
7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide has a molecular weight of 588.11 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 145117996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).