(3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride

C26H34Cl2N4O2 — CID 54582245

IUPAC(3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride
SMILESCc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCCCC1.Cl
InChIInChI=1S/C26H33ClN4O2.ClH/c1-17-22(28-18(2)24(17)26(33)30-12-6-5-7-13-30)16-21-20-15-19(27)9-10-23(20)31(25(21)32)14-8-11-29(3)4;/h9-10,15-16,28H,5-8,11-14H2,1-4H3;1H/b21-16-;
InChIKeyTXKNPBDMNTZLLX-PLMZOXRSSA-N
MW505.49 g/mol
LogP5.17
Rot. Bonds6

About (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride

(3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride (PubChem CID 54582245) has the molecular formula C26H34Cl2N4O2 and a molecular weight of 505.49 g/mol. Its IUPAC name is (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride
PubChem CID54582245
Molecular FormulaC26H34Cl2N4O2
Molecular Weight505.49 g/mol
Exact Mass504.21
IUPAC Name(3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride
SMILESCc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCCCC1.Cl
InChIInChI=1S/C26H33ClN4O2.ClH/c1-17-22(28-18(2)24(17)26(33)30-12-6-5-7-13-30)16-21-20-15-19(27)9-10-23(20)31(25(21)32)14-8-11-29(3)4;/h9-10,15-16,28H,5-8,11-14H2,1-4H3;1H/b21-16-;
InChIKeyTXKNPBDMNTZLLX-PLMZOXRSSA-N
XLogP5.17
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride?
The IUPAC name of (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride (CID 54582245) is (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride.
What is the SMILES notation for (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride?
The canonical SMILES for (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride is Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCCCC1.Cl.
What is the InChIKey of (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride?
The InChIKey is TXKNPBDMNTZLLX-PLMZOXRSSA-N. The full InChI is InChI=1S/C26H33ClN4O2.ClH/c1-17-22(28-18(2)24(17)26(33)30-12-6-5-7-13-30)16-21-20-15-19(27)9-10-23(20)31(25(21)32)14-8-11-29(3)4;/h9-10,15-16,28H,5-8,11-14H2,1-4H3;1H/b21-16-;.
What are the key properties of (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride?
(3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride has a molecular weight of 505.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-1-[3-(dimethylamino)propyl]-3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]indol-2-one;hydrochloride is sourced from PubChem (CID 54582245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).